ethyl 4-{6-methyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperazine-1-carboxylate

• ChemBase编号: 693548
• 分子式: C26H29F3N4O2
• 平均质量: 486.5292696
• 单一同位素质量: 486.22426085
• SMILES: c1(nc2c(cc1CNCc1cc(C(F)(F)F)ccc1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C26H29F3N4O2/c1-3-35-25(34)33-11-9-32(10-12-33)24-21(15-20-13-18(2)7-8-23(20)31-24)17-30-16-19-5-4-6-22(14-19)26(27,28)29/h4-8,13-15,30H,3,9-12,16-17H2,1-2H3
• InChIKey: BUNLRXNWLRZLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-methyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-methyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[6-methyl-3-({[3-(trifluoromethyl)benzyl]amino}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): 2.80204
• LogD (pH = 7.4): 4.514083
• Log P: 5.5576067
• 摩尔折射率: 130.2904 cm^3
• 极化性: 49.631145 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: 5.05
• LOG S: -7.71
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5