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

• ChemBase编号: 844701
• 分子式: C23H25F3N4O
• 平均质量: 430.4660096
• 单一同位素质量: 430.1980461
• SMILES: c1(nc2n(c1CNCc1cc(C(F)(F)F)ccc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1cccc(c1)C(F)(F)F)cccc2C)N1CCCCC1
• InChI: InChI=1S/C23H25F3N4O/c1-16-7-6-12-30-19(15-27-14-17-8-5-9-18(13-17)23(24,25)26)20(28-21(16)30)22(31)29-10-3-2-4-11-29/h5-9,12-13,27H,2-4,10-11,14-15H2,1H3
• InChIKey: RVDPEQUZJLVIKA-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}({[3-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[3-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5128706
• LogD (pH = 7.4): 3.2421086
• Log P: 3.8878512
• 摩尔折射率: 115.3312 cm^3
• 极化性: 42.164955 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.97
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5