3-(2H-1,3-benzodioxole-5-carbonyl)-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 429955
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O4S/c1-28-19-7-3-2-6-16(19)22-21(25)23-10-4-5-15(12-23)20(24)14-8-9-17-18(11-14)27-13-26-17/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,22,25)
• InChIKey: FXDLTMZIXHPXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-ylcarbonyl)-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.456795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5594704
• LogD (pH = 7.4): 3.5594668
• Log P: 3.5594707
• Molar Refractivity: 109.9619 cm^3
• Polarizability: 41.832478 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: 3.36
• LOG S: -4.78
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3