3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase ID: 385776
• Molecular Formular: C23H25ClN2O4
• Molecular Mass: 428.9086
• Monoisotopic Mass: 428.15028497
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25ClN2O4/c24-19-6-2-1-5-18(19)13-25-22(27)10-7-16-4-3-11-26(14-16)23(28)17-8-9-20-21(12-17)30-15-29-20/h1-2,5-6,8-9,12,16H,3-4,7,10-11,13-15H2,(H,25,27)
• InChIKey: UFFMKMFPOOZQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
• Synonyms: 3-[1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinyl]-N-(2-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.423957
• LogD (pH = 7.4): 3.4239573
• Log P: 3.4239576
• Molar Refractivity: 114.314 cm^3
• Polarizability: 44.167744 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.9
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6