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

• ChemBase编号: 506176
• 分子式: C23H25F3N4O2
• 平均质量: 446.4654096
• 单一同位素质量: 446.19296072
• SMILES: c1(nc2n(c1CNCc1c(OC(F)(F)F)cccc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1ccccc1OC(F)(F)F)cccc2C)N1CCCCC1
• InChI: InChI=1S/C23H25F3N4O2/c1-16-8-7-13-30-18(20(28-21(16)30)22(31)29-11-5-2-6-12-29)15-27-14-17-9-3-4-10-19(17)32-23(24,25)26/h3-4,7-10,13,27H,2,5-6,11-12,14-15H2,1H3
• InChIKey: UKHCUROBXGOQDI-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-(trifluoromethoxy)phenyl]methyl})amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[2-(trifluoromethoxy)phenyl]methyl})amine
• 别名: 1-[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[2-(trifluoromethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.463671
• LogD (pH = 7.4): 4.0896506
• Log P: 4.4411144
• 摩尔折射率: 112.4278 cm^3
• 极化性: 42.907375 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.74
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6