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Chemical Structure| 59184-90-6 Chemical Structure| 59184-90-6

Structure of ethyl piperidin-4-ylacetate
CAS No.: 59184-90-6

Chemical Structure| 59184-90-6

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Product Details of [ 59184-90-6 ]

CAS No. :59184-90-6
Formula : C9H17NO2
M.W : 171.24
SMILES Code : O=C(OCC)CC1CCNCC1
MDL No. :MFCD02183575
InChI Key :IHSUFLCKRIHFGY-UHFFFAOYSA-N
Pubchem ID :2760465

Safety of [ 59184-90-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 59184-90-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 0
Fraction Csp3 0.89
Num. rotatable bonds 4
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 51.26
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

38.33 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.18
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.73
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.56
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.0
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.56
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.21

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.1
Solubility 13.7 mg/ml ; 0.0799 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.11
Solubility 13.2 mg/ml ; 0.077 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.97
Solubility 1.83 mg/ml ; 0.0107 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.83 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.46

Application In Synthesis of [ 59184-90-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 59184-90-6 ]

[ 59184-90-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 59184-90-6 ]
  • [ 40350-83-2 ]
  • [ 902770-73-4 ]
  • 2
  • [ 19745-07-4 ]
  • [ 59184-90-6 ]
  • [ 1388144-55-5 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 20 - 55℃;Inert atmosphere; Step A: ethyl \\ 1 -(5 -chloropyrazm-2-y )piperidm-4-yl] acetate2,5-Dichloropyrazine (1.42 g, 9.53 mmol, 1.0 equiv.) and ethyl piperidin-4-ylacetate(1.66 g, 9.69 mmol, 1.02 equiv.) were dissolved in DMF (23 mL) and stirred at roomtemperature. Cesium carbonate (5.0 g, 15.35 mmol, 1.61 equiv.) was added and the resulting reaction suspension was stirred in a 55°C oil bath for 3 hrs while under N2(g)- The reaction suspension was filtered to remove solids and to collect the DMF solution, which was mostly concentrated to a suspension. The suspension was dissolved in EtOAc / 13/40. After shaking, theEtOAc phase was dried over Na2S04, filtered, and concentrated to a residue. Purification with Biotage SP-1 [ SNAP lOOg cartridge Hexanes:EtOAc 0 > 10percent 2CV; 10 > 80percent 10CV; 80percent 2CV ] isolated the desired product. LC-MS (ES, m z): Ci3Hl8ClN302: 283; Found: 284[M+Hf.
  • 3
  • [ 59184-90-6 ]
  • [ 10241-97-1 ]
  • [ 1449664-33-8 ]
YieldReaction ConditionsOperation in experiment
94% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; at 20℃; General procedure: To a solution of <strong>[10241-97-1]5-methyl-1H-indole-2-carboxylic acid</strong> (20) (263mg, 1.50mmol) in THF (7mL) were added 2-(piperidin-4-yl)ethanol (213mg, 1.65mmol), 1-hydroxybenzotriazole (HOBt, 101mg, 0.750mmol), and 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide (EDAC) hydrochloride (316mg, 1.65mmol), followed by stirring at room temperature for 14h. The reaction mixture was partitioned between ethyl acetate and 0.5M aqueous hydrochloric acid. The organic layer was washed with saturated aqueous sodium hydrogen carbonate solution and saturated aqueous sodium chloride solution, dried over anhydrous sodium sulfate, and then concentrated in vacuo. The residue was recrystallized from ethyl acetate/acetonitrile (5mL/2mL) to give 3 (365mg, 85.0percent) as a beige powder.
  • 4
  • [ 456-24-6 ]
  • [ 59184-90-6 ]
  • ethyl [1-(5-nitropyridin-2-yl)piperidin-4-yl]acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.98 g With sodium hydrogencarbonate; In 1-methyl-pyrrolidin-2-one; at 20℃; Step 1. Ethyl [ 1 -(5 -nitropyridin-2-yl)piperidin-4-yl] acetate To a solution of <strong>[456-24-6]2-fluoro-5-nitropyridine</strong> (2.000 g, 14.08 mmol) and 2-(piperidine-4-yl)-acetic acid ethyl ester (2.410 g, 14.08 mmol) in 30 mL NMP was added sodium bicarbonate (3.5 g, 42.2 mmol). The reaction mixture was stirred at RT over night and was worked up using EtOAc extraction following addition of water. The crude product thus obtained was purified on silica gel using 0-50percent gradient of EtOAc to give 3.98 g title compound as a bright yellow solid. LC-MS: 1.75 min. (LC4, m/Z 294.15). 1H NMR (CDC13, 500 MHz) delta 9.02 (d, 2.8 Hz, IH), 8.18 (dd, 9.5 & 2.8 Hz, IH), 6.56 (d, 9.6 Hz, IH), 4.53 (br d, 12.0 Hz, 2H), 4.15 (q, 7.1 Hz, 2H), 3.01-3.06 (m, 2H), 2.28 (d, 7.1 Hz, 2H), 2.1 1-2.21 (m, IH), 1.89 (d, 13.0 Hz, 2H), 1.27 (t, 7.1 Hz, 3H), 1.24-1.33 (m, 2H).
  • 5
  • [ 59184-90-6 ]
  • [ 661463-17-8 ]
  • ethyl 2-(1-(6-fluoroquinolin-4-yl)piperidin-4-yl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; for 0.5h;Microwave irradiation; Inert atmosphere; The compound ethyl 2-(piperidin-4-yl)acetate (500 mg, 2.92 mmol),<strong>[661463-17-8]4-bromo-6-fluoroquinoline</strong> (791.2 mg, 3.5 mmol),Tris(dibenzylideneacetone)dipalladium (267.5 mg, 0.292 mmol),4,5-bisdiphenylphosphino-9,9-dimethyloxaxan (338 mg, 0.584 mmol),Cesium carbonate (1.89 g, 5.89 mmol) and 1,4-dioxane (10 ml) were mixed and then heated in a microwave reactor for 30 minutes under a nitrogen atmosphere. After the reaction was completed, it was filtered, and the filtrate was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (petroleum ether / ethyl acetate = 1/9), To give the desired product 2- (1- (6-fluoro-quinolin-4-yl) piperidin-4-yl) acetate 11b (500mg, yellow solid), yield: 54%.
 

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