2-(3,4-dimethoxyphenyl)-7-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline

• ChemBase编号: 396259
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(CC1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2cc(C)ccc2cc1CN1CCN(CC1)C
• InChI: InChI=1S/C24H29N3O2/c1-17-5-6-18-14-20(16-27-11-9-26(2)10-12-27)24(25-21(18)13-17)19-7-8-22(28-3)23(15-19)29-4/h5-8,13-15H,9-12,16H2,1-4H3
• InChIKey: QQVXTYDSNQVKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-7-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-7-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline
• 别名: 2-(3,4-dimethoxyphenyl)-7-methyl-3-[(4-methyl-1-piperazinyl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2264345
• LogD (pH = 7.4): 2.9687347
• Log P: 4.1505713
• 摩尔折射率: 117.3039 cm^3
• 极化性: 48.177696 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.22
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5