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

• ChemBase编号: 469054
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(nc2c(cc1CNCCc1cc(F)ccc1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCCc1cccc(c1)F)C
• InChI: InChI=1S/C26H31FN4O2/c1-3-33-26(32)31-13-11-30(12-14-31)25-22(17-21-15-19(2)7-8-24(21)29-25)18-28-10-9-20-5-4-6-23(27)16-20/h4-8,15-17,28H,3,9-14,18H2,1-2H3
• InChIKey: YKONCUGWOBXQLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9767619
• LogD (pH = 7.4): 3.2912645
• Log P: 5.111121
• 摩尔折射率: 129.2881 cm^3
• 极化性: 50.1152 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.24
• LOG S: -7.37
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6