1-(4-{7-chloro-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 615763
• 分子式: C24H24ClF3N4O
• 平均质量: 476.9217696
• 单一同位素质量: 476.15907375
• SMILES: c1(nc2c(cc1CNCc1cc(C(F)(F)F)ccc1)ccc(c2)Cl)N1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCc1cccc(c1)C(F)(F)F)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H24ClF3N4O/c1-16(33)31-7-9-32(10-8-31)23-19(12-18-5-6-21(25)13-22(18)30-23)15-29-14-17-3-2-4-20(11-17)24(26,27)28/h2-6,11-13,29H,7-10,14-15H2,1H3
• InChIKey: ODUVLLGEZFQLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{7-chloro-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{7-chloro-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-7-chloro-3-quinolinyl]-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9521419
• LogD (pH = 7.4): 3.6580427
• Log P: 4.672131
• 摩尔折射率: 123.6818 cm^3
• 极化性: 47.22869 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.59
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5