ethyl 4-[3-({[2-(2-fluorophenyl)ethyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 363371
• 分子式: C27H33FN4O4
• 平均质量: 496.5737232
• 单一同位素质量: 496.24858378
• SMILES: c1(nc2c(cc1CNCCc1c(F)cccc1)cc(c(c2)OC)OC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(OC)c(cc2cc1CNCCc1ccccc1F)OC
• InChI: InChI=1S/C27H33FN4O4/c1-4-36-27(33)32-13-11-31(12-14-32)26-21(18-29-10-9-19-7-5-6-8-22(19)28)15-20-16-24(34-2)25(35-3)17-23(20)30-26/h5-8,15-17,29H,4,9-14,18H2,1-3H3
• InChIKey: ATPNIIQSMQZURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-({[2-(2-fluorophenyl)ethyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-({[2-(2-fluorophenyl)ethyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-({[2-(2-fluorophenyl)ethyl]amino}methyl)-6,7-dimethoxy-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): 1.149596
• LogD (pH = 7.4): 2.554591
• Log P: 4.282357
• 摩尔折射率: 137.1733 cm^3
• 极化性: 53.392323 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: 4.97
• LOG S: -6.36
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6