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

• ChemBase编号: 649527
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(=O)N(CC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C23H25N3O2/c1-16-4-5-18-13-19(14-26-11-10-25(2)22(27)15-26)23(24-21(18)12-16)17-6-8-20(28-3)9-7-17/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: DWVGKCHODGGUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[2-(4-methoxyphenyl)-7-methyl-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): 2.1699047
• LogD (pH = 7.4): 3.3266163
• Log P: 3.407991
• 摩尔折射率: 110.5218 cm^3
• 极化性: 45.30556 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: 2.79
• LOG S: -4.32
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4