2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 325486
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: C(=O)(C1CN(Cc2nc3c(cc2)cccc3)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H22N2O3/c26-23(17-8-10-21-22(12-17)28-15-27-21)18-5-3-11-25(13-18)14-19-9-7-16-4-1-2-6-20(16)24-19/h1-2,4,6-10,12,18H,3,5,11,13-15H2
• InChIKey: DDGXMWAAKQCALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}quinoline
• 别名: 1,3-benzodioxol-5-yl[1-(2-quinolinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.496414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0324898
• LogD (pH = 7.4): 3.5372772
• Log P: 3.7602599
• 摩尔折射率: 105.8117 cm^3
• 极化性: 42.75413 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.8
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4