1-[(2-methoxyphenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 416364
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n12c(nc(c1)CNC(=O)C1CN(C(=O)CC1)Cc1c(OC)cccc1)ccc(c2)C
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C23H26N4O3/c1-16-7-9-21-25-19(15-26(21)12-16)11-24-23(29)18-8-10-22(28)27(14-18)13-17-5-3-4-6-20(17)30-2/h3-7,9,12,15,18H,8,10-11,13-14H2,1-2H3,(H,24,29)
• InChIKey: GHPGAUQEKIBVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.067176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8183384
• LogD (pH = 7.4): 1.5292255
• Log P: 1.5564927
• 摩尔折射率: 114.6462 cm^3
• 极化性: 43.58082 Å^3
• 极化表面积: 75.94 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: 1.92
• LOG S: -4.22
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5