1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 416729
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2c3OCOc3ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C27H28N2O4/c1-31-22-13-11-19(12-14-22)23-8-2-3-9-24(23)28-27(30)21-7-5-15-29(17-21)16-20-6-4-10-25-26(20)33-18-32-25/h2-4,6,8-14,21H,5,7,15-18H2,1H3,(H,28,30)
• InChIKey: ZRATXDQLKVQWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1,3-benzodioxol-4-ylmethyl)-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9694313
• LogD (pH = 7.4): 3.7409666
• Log P: 4.69075
• Molar Refractivity: 128.4722 cm^3
• Polarizability: 50.745865 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.18
• LOG S: -4.65
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5