4-[(8-methoxyquinolin-2-yl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 570637
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)CN(C(C1)C)Cc1nc2c(OC)cccc2cc1)c1c(C)cccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-7-4-5-9-20(16)26-13-17(2)25(15-22(26)27)14-19-12-11-18-8-6-10-21(28-3)23(18)24-19/h4-12,17H,13-15H2,1-3H3
• InChIKey: HTJMEXWUAWXTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxyquinolin-2-yl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(8-methoxyquinolin-2-yl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(8-methoxy-2-quinolinyl)methyl]-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.520079
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3678865
• LogD (pH = 7.4): 3.5284367
• Log P: 3.5309205
• 摩尔折射率: 109.4318 cm^3
• 极化性: 43.90005 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: 3.2
• LOG S: -4.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4