N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase ID: 499390
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: N1(C(=O)CSC)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2S/c1-27-16-21(25)24-13-5-6-17(15-24)14-23-22(26)20-11-9-19(10-12-20)18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,23,26)
• InChIKey: AVPSPLQTNYSSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC Traditional name: N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• Synonyms: N-({1-[2-(methylthio)acetyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.06422
• LogD (pH = 7.4): 3.0642202
• Log P: 3.0642202
• Molar Refractivity: 112.091 cm^3
• Polarizability: 44.2428 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.05
• LOG S: -5.56
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5