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

• ChemBase编号: 616974
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(CN2C(C(=O)NCC2)C)cc2c1c(ccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c(C)cccc2cc1CN1CCNC(=O)C1C
• InChI: InChI=1S/C23H25N3O2/c1-15-5-4-6-18-13-19(14-26-12-11-24-23(27)16(26)2)22(25-21(15)18)17-7-9-20(28-3)10-8-17/h4-10,13,16H,11-12,14H2,1-3H3,(H,24,27)
• InChIKey: ZKHBCEKNZSTVQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.174123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4433584
• LogD (pH = 7.4): 3.657662
• Log P: 3.7530792
• 摩尔折射率: 110.119 cm^3
• 极化性: 45.306793 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.23
• LOG S: -3.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4