3-(2-methoxybenzoyl)-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 855510
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: C(=O)(N1CC(C(=O)c2c(OC)cccc2)CCC1)Nc1cc(SC)ccc1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C21H24N2O3S/c1-26-19-11-4-3-10-18(19)20(24)15-7-6-12-23(14-15)21(25)22-16-8-5-9-17(13-16)27-2/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3,(H,22,25)
• InChIKey: ZDNIQJPONOTVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxybenzoyl)-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(2-methoxybenzoyl)-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-(2-methoxybenzoyl)-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.193362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.778566
• LogD (pH = 7.4): 3.7785652
• Log P: 3.778566
• Molar Refractivity: 110.6582 cm^3
• Polarizability: 41.8714 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.77
• LOG S: -5.43
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3