N-[(2-chlorophenyl)methyl]-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 402572
• Molecular Formular: C23H27ClN2O2S
• Molecular Mass: 430.99068
• Monoisotopic Mass: 430.14817679
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O2S/c1-29-20-11-9-18(10-12-20)23(28)26-14-4-5-17(16-26)8-13-22(27)25-15-19-6-2-3-7-21(19)24/h2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,25,27)
• InChIKey: MYVQAKCSRSTTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[4-(methylthio)benzoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.740375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.428941
• LogD (pH = 7.4): 4.4289412
• Log P: 4.4289412
• Molar Refractivity: 121.306 cm^3
• Polarizability: 46.555782 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: 3.95
• LOG S: -6.22
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6