ethyl 1-[3-({[(2-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 637522
• 分子式: C27H32FN3O4
• 平均质量: 481.5590832
• 单一同位素质量: 481.23768474
• SMILES: c1(nc2c(cc1CNCc1c(F)cccc1)cc(c(c2)OC)OC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(OC)c(cc2cc1CNCc1ccccc1F)OC
• InChI: InChI=1S/C27H32FN3O4/c1-4-35-27(32)19-9-7-11-31(17-19)26-21(16-29-15-18-8-5-6-10-22(18)28)12-20-13-24(33-2)25(34-3)14-23(20)30-26/h5-6,8,10,12-14,19,29H,4,7,9,11,15-17H2,1-3H3
• InChIKey: QCCWPLXIPLPLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-({[(2-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-({[(2-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-(3-{[(2-fluorobenzyl)amino]methyl}-6,7-dimethoxy-2-quinolinyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3340628
• LogD (pH = 7.4): 4.0843163
• Log P: 4.6753035
• 摩尔折射率: 133.4704 cm^3
• 极化性: 52.32291 Å^3
• 极化表面积: 72.92 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: 5.21
• LOG S: -6.19
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6