4-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 528438
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN1CC(=O)NCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc2cc(CN3CCNC(=O)C3)c(nc2cc1OC)c1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-28-19-10-15-8-16(12-26-7-6-24-21(27)13-26)22(14-4-3-5-17(23)9-14)25-18(15)11-20(19)29-2/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,24,27)
• InChIKey: FLQHFZZMBABPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(3-chlorophenyl)-6,7-dimethoxy-3-quinolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.266378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2360268
• LogD (pH = 7.4): 3.0824594
• Log P: 3.117267
• 摩尔折射率: 111.8519 cm^3
• 极化性: 46.00184 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: 2.28
• LOG S: -4.15
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5