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

• ChemBase ID: 405586
• Molecular Formular: C26H23FN2O4
• Molecular Mass: 446.4702232
• Monoisotopic Mass: 446.16418545
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23FN2O4/c27-22-13-18(8-10-21(22)17-5-2-1-3-6-17)25(30)19-7-4-12-29(15-19)26(31)28-20-9-11-23-24(14-20)33-16-32-23/h1-3,5-6,8-11,13-14,19H,4,7,12,15-16H2,(H,28,31)
• InChIKey: XKNLUDGZWMUROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.721181
• LogD (pH = 7.4): 4.7211804
• Log P: 4.721181
• Molar Refractivity: 122.5556 cm^3
• Polarizability: 47.531536 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: 4.8
• LOG S: -6.48
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4