3-(3,4-dimethoxybenzoyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 337168
• Molecular Formular: C22H26N2O4S
• Molecular Mass: 414.51784
• Monoisotopic Mass: 414.16132832
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H26N2O4S/c1-27-19-11-6-15(13-20(19)28-2)21(25)16-5-4-12-24(14-16)22(26)23-17-7-9-18(29-3)10-8-17/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,23,26)
• InChIKey: IZLPRFQBGRRZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.464083
• 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: 44.393063 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: 3.45
• LOG S: -5.39
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3