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

• ChemBase编号: 676452
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1CCN(CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c2c1cc(CN1CCN(CC1)C)c(n2)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C23H26ClN3O2/c1-26-9-11-27(12-10-26)15-17-14-19-20(28-2)7-8-21(29-3)23(19)25-22(17)16-5-4-6-18(24)13-16/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: PKONSFWEJJOVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-5,8-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]quinoline
• IUPAC传统名: 2-(3-chlorophenyl)-5,8-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]quinoline
• 别名: 2-(3-chlorophenyl)-5,8-dimethoxy-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): 1.4464421
• LogD (pH = 7.4): 3.2118528
• Log P: 4.2411947
• 摩尔折射率: 117.0675 cm^3
• 极化性: 48.21393 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: 3.37
• LOG S: -4.07
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5