3-(2H-1,3-benzodioxole-5-carbonyl)-N-benzylpiperidine-1-carboxamide

• ChemBase ID: 857331
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1(C(=O)NCc2ccccc2)CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)NCc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c24-20(16-8-9-18-19(11-16)27-14-26-18)17-7-4-10-23(13-17)21(25)22-12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,22,25)
• InChIKey: MUSLYYHTOCIXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.532757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.638158
• LogD (pH = 7.4): 2.638158
• Log P: 2.638158
• Molar Refractivity: 100.2572 cm^3
• Polarizability: 38.792248 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: 3.38
• LOG S: -4.45
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4