N-[(2-chlorophenyl)methyl]-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 697402
• Molecular Formular: C23H27ClN2O2S
• Molecular Mass: 430.99068
• Monoisotopic Mass: 430.14817679
• SMILES: N1(C(=O)CSc2ccccc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C23H27ClN2O2S/c24-21-11-5-4-8-19(21)15-25-22(27)13-12-18-7-6-14-26(16-18)23(28)17-29-20-9-2-1-3-10-20/h1-5,8-11,18H,6-7,12-17H2,(H,25,27)
• InChIKey: GVLMRPGSZSJOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[(phenylthio)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.84702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9380076
• LogD (pH = 7.4): 3.9380076
• Log P: 3.9380076
• Molar Refractivity: 120.282 cm^3
• Polarizability: 46.7757 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.09
• LOG S: -5.55
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8