N-(3,4-dimethoxyphenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 415711
• Molecular Formular: C22H26N2O4S
• Molecular Mass: 414.51784
• Monoisotopic Mass: 414.16132832
• SMILES: C(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H26N2O4S/c1-27-19-11-8-17(13-20(19)28-2)23-22(26)24-12-4-5-16(14-24)21(25)15-6-9-18(29-3)10-7-15/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,23,26)
• InChIKey: BRKDSHOMUXIPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• Synonyms: N-(3,4-dimethoxyphenyl)-3-[4-(methylthio)benzoyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6208944
• LogD (pH = 7.4): 3.6208942
• Log P: 3.6208944
• Molar Refractivity: 117.1214 cm^3
• Polarizability: 44.394363 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -5.48
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3