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

• ChemBase编号: 844844
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(nc2n(c1CNCc1cc(OC)ccc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)CNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H28N4O2/c1-17-8-7-13-27-20(16-24-15-18-9-6-10-19(14-18)29-2)21(25-22(17)27)23(28)26-11-4-3-5-12-26/h6-10,13-14,24H,3-5,11-12,15-16H2,1-2H3
• InChIKey: GVARETAPFHRHEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(3-methoxyphenyl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: (3-methoxybenzyl){[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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4651422
• LogD (pH = 7.4): 2.1955752
• Log P: 2.8523314
• 摩尔折射率: 115.8207 cm^3
• 极化性: 43.684834 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.33
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5