4-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 507586
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: c1(nc2c(cc1CN1CC(=O)NCC1)ccc(c2)Cl)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc(Cl)ccc2cc1CN1CCNC(=O)C1)OC
• InChI: InChI=1S/C22H22ClN3O3/c1-28-17-5-6-20(29-2)18(11-17)22-15(12-26-8-7-24-21(27)13-26)9-14-3-4-16(23)10-19(14)25-22/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,24,27)
• InChIKey: MAUGJFZSHCIOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[7-chloro-2-(2,5-dimethoxyphenyl)-3-quinolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.508197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4015086
• LogD (pH = 7.4): 3.094861
• Log P: 3.117267
• 摩尔折射率: 111.8519 cm^3
• 极化性: 46.010258 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: 1.7
• LOG S: -3.65
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5