4-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 539137
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: c1(nc2c(cc1CN1CC(=O)N(CC1)C)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C22H22ClN3O2/c1-25-9-10-26(14-21(25)27)13-16-11-15-7-8-17(23)12-19(15)24-22(16)18-5-3-4-6-20(18)28-2/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: FOOOTFAZKNLBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5351548
• LogD (pH = 7.4): 3.4558783
• Log P: 3.4986143
• 摩尔折射率: 110.2854 cm^3
• 极化性: 45.35504 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.6
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4