6-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 344878
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C(=O)(C1CN(Cc2cc3c(nccc3)cc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H26N2O3/c1-28-22-10-8-19(14-23(22)29-2)24(27)20-6-4-12-26(16-20)15-17-7-9-21-18(13-17)5-3-11-25-21/h3,5,7-11,13-14,20H,4,6,12,15-16H2,1-2H3
• InChIKey: GZVVDNHVGLENKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 6-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• 别名: (3,4-dimethoxyphenyl)[1-(6-quinolinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.540422
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0410786
• LogD (pH = 7.4): 2.8264785
• Log P: 3.740212
• 摩尔折射率: 113.4934 cm^3
• 极化性: 45.33762 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: 3.92
• LOG S: -3.29
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4