ethyl 4-[3-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-6-methylquinolin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 682360
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(nc2c(cc1CNCCc1cc(c(cc1)OC)OC)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C28H36N4O4/c1-5-36-28(33)32-14-12-31(13-15-32)27-23(18-22-16-20(2)6-8-24(22)30-27)19-29-11-10-21-7-9-25(34-3)26(17-21)35-4/h6-9,16-18,29H,5,10-15,19H2,1-4H3
• InChIKey: YOWUNLYSRNGHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-6-methylquinolin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-6-methylquinolin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-6-methyl-2-quinolinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5079969
• LogD (pH = 7.4): 2.7898748
• Log P: 4.6530766
• 摩尔折射率: 141.9981 cm^3
• 极化性: 55.504528 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.79
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6