N-(2H-1,3-benzodioxol-5-yl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase ID: 428218
• Molecular Formular: C26H24N2O4
• Molecular Mass: 428.47976
• Monoisotopic Mass: 428.17360726
• SMILES: C(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N2O4/c29-25(20-10-8-19(9-11-20)18-5-2-1-3-6-18)21-7-4-14-28(16-21)26(30)27-22-12-13-23-24(15-22)32-17-31-23/h1-3,5-6,8-13,15,21H,4,7,14,16-17H2,(H,27,30)
• InChIKey: FFDXDMINHPCWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-(4-biphenylylcarbonyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.481148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.578479
• LogD (pH = 7.4): 4.5784783
• Log P: 4.578479
• Molar Refractivity: 122.3392 cm^3
• Polarizability: 47.879913 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: 4.58
• LOG S: -6.07
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4