ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylate

• ChemBase ID: 777415
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: C1(CN(C(=O)CCc2cnccc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cccnc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-2-29-22(28)23(15-19-6-3-8-20(24)14-19)11-5-13-26(17-23)21(27)10-9-18-7-4-12-25-16-18/h3-4,6-8,12,14,16H,2,5,9-11,13,15,17H2,1H3
• InChIKey: HCISAJBPNBRTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzyl)-1-[3-(3-pyridinyl)propanoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8565397
• LogD (pH = 7.4): 3.9471295
• Log P: 3.9484515
• Molar Refractivity: 113.1727 cm^3
• Polarizability: 44.233547 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.93
• LOG S: -4.83
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6