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

• ChemBase ID: 429393
• Molecular Formular: C26H24N2O5
• Molecular Mass: 444.47916
• Monoisotopic Mass: 444.16852188
• SMILES: C(=O)(N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N2O5/c29-25(18-8-11-22(12-9-18)33-21-6-2-1-3-7-21)19-5-4-14-28(16-19)26(30)27-20-10-13-23-24(15-20)32-17-31-23/h1-3,6-13,15,19H,4-5,14,16-17H2,(H,27,30)
• InChIKey: VPWZURGZKJLXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.481278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4315405
• LogD (pH = 7.4): 4.43154
• Log P: 4.4315405
• Molar Refractivity: 123.4438 cm^3
• Polarizability: 47.262985 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.79
• LOG S: -5.7
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5