N-(4-acetylphenyl)-3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 794163
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H22N2O5/c1-14(25)15-4-7-18(8-5-15)23-22(27)24-10-2-3-17(12-24)21(26)16-6-9-19-20(11-16)29-13-28-19/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,23,27)
• InChIKey: HWHDKMKAYLOHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carboxamide
• Synonyms: N-(4-acetylphenyl)-3-(1,3-benzodioxol-5-ylcarbonyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.863224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.488901
• LogD (pH = 7.4): 2.4888995
• Log P: 2.488901
• Molar Refractivity: 107.6058 cm^3
• Polarizability: 40.69553 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.38
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4