3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 536825
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(CC1)CO)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OCC1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O2/c1-19-7-6-13-29-22(17-28-15-11-21(18-30)12-16-28)23(26-24(19)29)25(31)27(2)14-10-20-8-4-3-5-9-20/h3-9,13,21,30H,10-12,14-18H2,1-2H3
• InChIKey: CUGNKOSHKJGLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[4-(hydroxymethyl)-1-piperidinyl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47515613
• LogD (pH = 7.4): 2.16635
• Log P: 2.610006
• 摩尔折射率: 125.8075 cm^3
• 极化性: 47.31593 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.29
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7