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

• ChemBase编号: 614610
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(=O)N(CC1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2cc(C)ccc2cc1CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C24H27N3O3/c1-16-5-6-17-12-19(14-27-10-9-26(2)23(28)15-27)24(25-20(17)11-16)18-7-8-21(29-3)22(13-18)30-4/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: RAKAUAAYKNILMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0886328
• LogD (pH = 7.4): 3.1818836
• Log P: 3.2503197
• 摩尔折射率: 116.985 cm^3
• 极化性: 47.788567 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.26
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5