{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({2-[4-(trifluoromethyl)phenyl]ethyl})amine

• ChemBase编号: 455420
• 分子式: C24H27F3N4O
• 平均质量: 444.4925896
• 单一同位素质量: 444.21369616
• SMILES: c1(nc2n(c1CNCCc1ccc(C(F)(F)F)cc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ccc(cc1)C(F)(F)F)cccc2C)N1CCCCC1
• InChI: InChI=1S/C24H27F3N4O/c1-17-6-5-15-31-20(21(29-22(17)31)23(32)30-13-3-2-4-14-30)16-28-12-11-18-7-9-19(10-8-18)24(25,26)27/h5-10,15,28H,2-4,11-14,16H2,1H3
• InChIKey: LJWHNVMDFYEBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({2-[4-(trifluoromethyl)phenyl]ethyl})amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({2-[4-(trifluoromethyl)phenyl]ethyl})amine
• 别名: N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-[4-(trifluoromethyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1984861
• LogD (pH = 7.4): 2.7494924
• Log P: 4.1765122
• 摩尔折射率: 120.0862 cm^3
• 极化性: 43.922886 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.42
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6