2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 735495
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(C(=O)C2CN(Cc3nc4c(cc3)cccc4)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H26N2O3/c1-28-20-11-12-21(23(14-20)29-2)24(27)18-7-5-13-26(15-18)16-19-10-9-17-6-3-4-8-22(17)25-19/h3-4,6,8-12,14,18H,5,7,13,15-16H2,1-2H3
• InChIKey: MJIGMXBWLMCSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• 别名: (2,4-dimethoxyphenyl)[1-(2-quinolinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.207798
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.251036
• LogD (pH = 7.4): 3.6570137
• Log P: 3.8216836
• 摩尔折射率: 112.9712 cm^3
• 极化性: 45.339233 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.18
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4