ethyl 4-{3-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperazine-1-carboxylate

• ChemBase编号: 793011
• 分子式: C28H31F3N4O2
• 平均质量: 512.5665496
• 单一同位素质量: 512.23991091
• SMILES: c1(nc2c(cc1CNCc1ccc(C(F)(F)F)cc1)cc1c(c2)CCC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc3CCCc3cc2cc1CNCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H31F3N4O2/c1-2-37-27(36)35-12-10-34(11-13-35)26-23(15-22-14-20-4-3-5-21(20)16-25(22)33-26)18-32-17-19-6-8-24(9-7-19)28(29,30)31/h6-9,14-16,32H,2-5,10-13,17-18H2,1H3
• InChIKey: HGRSXDISSKWXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[3-({[4-(trifluoromethyl)benzyl]amino}methyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2496428
• LogD (pH = 7.4): 4.963075
• Log P: 6.051871
• 摩尔折射率: 138.1304 cm^3
• 极化性: 52.50323 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: 5.56
• LOG S: -8.53
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5