4-phenyl-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 742470
• Molecular Formular: C27H28N2O2S
• Molecular Mass: 444.58842
• Monoisotopic Mass: 444.18714915
• SMILES: N1(C(=O)CSc2ccccc2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C27H28N2O2S/c30-26(20-32-25-11-5-2-6-12-25)29-17-7-8-21(19-29)18-28-27(31)24-15-13-23(14-16-24)22-9-3-1-4-10-22/h1-6,9-16,21H,7-8,17-20H2,(H,28,31)
• InChIKey: KWYKHMLIPZGMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-phenyl-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)benzamide
• Synonyms: N-({1-[2-(phenylthio)acetyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4421034
• LogD (pH = 7.4): 4.4421034
• Log P: 4.4421034
• Molar Refractivity: 132.0162 cm^3
• Polarizability: 52.005184 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.65
• LOG S: -6.85
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7