4-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-3-methylpiperazin-2-one

• ChemBase编号: 505249
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: n1c(c(CN2C(C(=O)NCC2)C)cc2c1c(ccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2c(cc1CN1CCNC(=O)C1C)cccc2C
• InChI: InChI=1S/C22H22ClN3O/c1-14-5-3-6-16-11-18(13-26-10-9-24-22(27)15(26)2)21(25-20(14)16)17-7-4-8-19(23)12-17/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,24,27)
• InChIKey: BTRHXOMNTJWBQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.571139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2263606
• LogD (pH = 7.4): 4.423667
• Log P: 4.514795
• 摩尔折射率: 108.4606 cm^3
• 极化性: 44.62719 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.51
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3