2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline

• ChemBase编号: 847035
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(CC1)CC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc2ccc(cc2nc1c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H31N3O2/c1-5-27-10-12-28(13-11-27)17-21-15-19-7-6-18(2)14-22(19)26-25(21)20-8-9-23(29-3)24(16-20)30-4/h6-9,14-16H,5,10-13,17H2,1-4H3
• InChIKey: HXXJHEMTPJAMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline
• 别名: 2-(3,4-dimethoxyphenyl)-3-[(4-ethyl-1-piperazinyl)methyl]-7-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4731957
• LogD (pH = 7.4): 3.1778176
• Log P: 4.5073795
• 摩尔折射率: 122.0525 cm^3
• 极化性: 50.02472 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.78
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6