2-(2,5-dimethoxyphenyl)-8-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline

• ChemBase编号: 637297
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(nc2c(cc1CN1CCN(CC1)C)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN1CCN(CC1)C)cccc2C)OC
• InChI: InChI=1S/C24H29N3O2/c1-17-6-5-7-18-14-19(16-27-12-10-26(2)11-13-27)24(25-23(17)18)21-15-20(28-3)8-9-22(21)29-4/h5-9,14-15H,10-13,16H2,1-4H3
• InChIKey: FNTRUPYLAPTTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-8-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-8-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline
• 别名: 2-(2,5-dimethoxyphenyl)-8-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): 1.3153063
• LogD (pH = 7.4): 3.075006
• Log P: 4.1505713
• 摩尔折射率: 117.3039 cm^3
• 极化性: 48.183846 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: 2.54
• LOG S: -3.21
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5