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

• ChemBase编号: 446773
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: c1(nc2n(c1CNCCc1c(Cl)cccc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ccccc1Cl)cccc2C)N1CCCCC1
• InChI: InChI=1S/C23H27ClN4O/c1-17-8-7-15-28-20(16-25-12-11-18-9-3-4-10-19(18)24)21(26-22(17)28)23(29)27-13-5-2-6-14-27/h3-4,7-10,15,25H,2,5-6,11-14,16H2,1H3
• InChIKey: TZHRCVBSOLQHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.88
• LOG S: -5.49
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.9724825
• LogD (pH = 7.4): 2.568969
• Log P: 3.9027085
• 摩尔折射率: 118.9173 cm^3
• 极化性: 44.796272 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
• 质子受体: 3
• 质子供体: 1