1-(2H-1,3-benzodioxol-5-yl)-4-[3-(4-chlorobenzoyl)piperidin-1-yl]piperidine

• ChemBase ID: 517580
• Molecular Formular: C24H27ClN2O3
• Molecular Mass: 426.93578
• Monoisotopic Mass: 426.17102041
• SMILES: N1(CC(C(=O)c2ccc(cc2)Cl)CCC1)C1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27ClN2O3/c25-19-5-3-17(4-6-19)24(28)18-2-1-11-27(15-18)20-9-12-26(13-10-20)21-7-8-22-23(14-21)30-16-29-22/h3-8,14,18,20H,1-2,9-13,15-16H2
• InChIKey: HHLYSVNCMVMCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-4-[3-(4-chlorobenzoyl)piperidin-1-yl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-4-[3-(4-chlorobenzoyl)piperidin-1-yl]piperidine
• Synonyms: [1'-(1,3-benzodioxol-5-yl)-1,4'-bipiperidin-3-yl](4-chlorophenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.452297
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2763948
• LogD (pH = 7.4): 2.9775298
• Log P: 4.318631
• Molar Refractivity: 118.5544 cm^3
• Polarizability: 45.773148 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.73
• LOG S: -4.44
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4