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

• ChemBase编号: 547268
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(=O)N(CC1)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCN(C(=O)C1)C)c1cccc(c1)C
• InChI: InChI=1S/C23H25N3O2/c1-16-5-4-6-18(11-16)23-19(14-26-10-9-25(2)22(27)15-26)12-17-7-8-20(28-3)13-21(17)24-23/h4-8,11-13H,9-10,14-15H2,1-3H3
• InChIKey: XFTGFPOWUAQRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[7-methoxy-2-(3-methylphenyl)-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): 2.1582973
• LogD (pH = 7.4): 3.3244588
• Log P: 3.407991
• 摩尔折射率: 110.5218 cm^3
• 极化性: 45.307503 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: 3.23
• LOG S: -4.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4