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

• ChemBase编号: 489094
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: c1(nc2n(c1CNCc1c(Cl)cccc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1ccccc1Cl)cccc2C)N1CCCCC1
• InChI: InChI=1S/C22H25ClN4O/c1-16-8-7-13-27-19(15-24-14-17-9-3-4-10-18(17)23)20(25-21(16)27)22(28)26-11-5-2-6-12-26/h3-4,7-10,13,24H,2,5-6,11-12,14-15H2,1H3
• InChIKey: VSFBWVYNAPDAAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7019539
• LogD (pH = 7.4): 3.299814
• Log P: 3.6140475
• 摩尔折射率: 114.1623 cm^3
• 极化性: 43.03309 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: 2.95
• LOG S: -4.89
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5