4-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 554926
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(nc2c(cc1CN1CC(=O)NCC1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2c(C)cccc2cc1CN1CCNC(=O)C1)OC
• InChI: InChI=1S/C23H25N3O3/c1-15-5-4-6-16-11-17(13-26-10-9-24-21(27)14-26)23(25-22(15)16)19-12-18(28-2)7-8-20(19)29-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,24,27)
• InChIKey: ATXZTBBXWZSODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.818612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2207422
• LogD (pH = 7.4): 2.998046
• Log P: 3.0266435
• 摩尔折射率: 112.0883 cm^3
• 极化性: 45.94841 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 1.4
• LOG S: -3.25
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5