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

• ChemBase编号: 674546
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: c1(c(n2c(n1)c(ccc2)C)CNC(c1c(Cl)cccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1ccccc1Cl)C)cccc2C)N1CCCCC1
• InChI: InChI=1S/C23H27ClN4O/c1-16-9-8-14-28-20(15-25-17(2)18-10-4-5-11-19(18)24)21(26-22(16)28)23(29)27-12-6-3-7-13-27/h4-5,8-11,14,17,25H,3,6-7,12-13,15H2,1-2H3
• InChIKey: QGSJCZRIJRKWSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0675452
• LogD (pH = 7.4): 3.687621
• Log P: 4.0306225
• 摩尔折射率: 118.5811 cm^3
• 极化性: 44.874104 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5