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

• ChemBase编号: 513355
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: c1(nc2c(cc1CNCc1cc(F)ccc1)cc(c(c2)OC)OC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(OC)c(cc2cc1CNCc1cccc(c1)F)OC
• InChI: InChI=1S/C26H31FN4O4/c1-4-35-26(32)31-10-8-30(9-11-31)25-20(17-28-16-18-6-5-7-21(27)12-18)13-19-14-23(33-2)24(34-3)15-22(19)29-25/h5-7,12-15,28H,4,8-11,16-17H2,1-3H3
• InChIKey: JUFGPVRYZBNWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-({[(3-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-({[(3-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-(3-{[(3-fluorobenzyl)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): 1.2614815
• LogD (pH = 7.4): 3.0107343
• Log P: 3.9936962
• 摩尔折射率: 132.4183 cm^3
• 极化性: 51.62486 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.0
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5