2-(4-methoxyphenyl)-N-[(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 533158
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C24H28N4O3/c1-17-5-3-7-22-26-21(16-28(17)22)24(30)27-12-4-6-19(15-27)14-25-23(29)13-18-8-10-20(31-2)11-9-18/h3,5,7-11,16,19H,4,6,12-15H2,1-2H3,(H,25,29)
• InChIKey: VFWRUGUIQIVDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.258374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8468118
• LogD (pH = 7.4): 1.8517407
• Log P: 1.8518039
• 摩尔折射率: 120.3158 cm^3
• 极化性: 45.218807 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: 1.61
• LOG S: -5.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5