N-(2H-1,3-benzodioxol-5-yl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 345075
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: C(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O4S/c1-28-17-7-4-14(5-8-17)20(24)15-3-2-10-23(12-15)21(25)22-16-6-9-18-19(11-16)27-13-26-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,22,25)
• InChIKey: QHDDGPGYJYCPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-[4-(methylthio)benzoyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.481158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5594704
• LogD (pH = 7.4): 3.5594702
• Log P: 3.5594707
• Molar Refractivity: 109.9619 cm^3
• Polarizability: 41.829002 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -5.2
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3