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

• ChemBase编号: 629783
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(nc2n(c1CNCCc1ccc(F)cc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CCNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H27FN4O/c1-17-6-5-15-28-20(16-25-12-11-18-7-9-19(24)10-8-18)21(26-22(17)28)23(29)27-13-3-2-4-14-27/h5-10,15,25H,2-4,11-14,16H2,1H3
• InChIKey: PPHBBGUFVZSXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-fluorophenyl)ethyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(4-fluorophenyl)ethyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(4-fluorophenyl)-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): 0.468305
• LogD (pH = 7.4): 2.024594
• Log P: 3.441366
• 摩尔折射率: 114.3289 cm^3
• 极化性: 42.58733 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: 3.31
• LOG S: -5.3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6