ethyl 1-{5,8-dimethoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperidine-4-carboxylate

• ChemBase编号: 447866
• 分子式: C28H32F3N3O4
• 平均质量: 531.5665896
• 单一同位素质量: 531.23449118
• SMILES: c1(nc2c(cc1CNCc1c(C(F)(F)F)cccc1)c(ccc2OC)OC)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(OC)ccc(c2cc1CNCc1ccccc1C(F)(F)F)OC
• InChI: InChI=1S/C28H32F3N3O4/c1-4-38-27(35)18-11-13-34(14-12-18)26-20(15-21-23(36-2)9-10-24(37-3)25(21)33-26)17-32-16-19-7-5-6-8-22(19)28(29,30)31/h5-10,15,18,32H,4,11-14,16-17H2,1-3H3
• InChIKey: XYKLDATVADEPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5,8-dimethoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{5,8-dimethoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperidine-4-carboxylate
• 别名: ethyl 1-[5,8-dimethoxy-3-({[2-(trifluoromethyl)benzyl]amino}methyl)-2-quinolinyl]-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.71
• LOG S: -7.13
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.563475
• LogD (pH = 7.4): 4.2760425
• Log P: 5.2545424
• 摩尔折射率: 139.3817 cm^3
• 极化性: 53.64341 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• 质子受体: 6