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

• ChemBase ID: 780299
• Molecular Formular: C20H19ClN2O4
• Molecular Mass: 386.82886
• Monoisotopic Mass: 386.10333478
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19ClN2O4/c21-15-5-1-3-13(9-15)19(24)14-4-2-8-23(11-14)20(25)22-16-6-7-17-18(10-16)27-12-26-17/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H,22,25)
• InChIKey: ILLZHQAMMPUOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.535298
• LogD (pH = 7.4): 3.5352976
• Log P: 3.535298
• Molar Refractivity: 102.0078 cm^3
• Polarizability: 38.845367 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -4.95
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3