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

• ChemBase编号: 648046
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(CC1)O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-18-7-6-13-28-21(17-27-15-11-20(29)12-16-27)22(25-23(18)28)24(30)26(2)14-10-19-8-4-3-5-9-19/h3-9,13,20,29H,10-12,14-17H2,1-2H3
• InChIKey: WDDUXTAKENQKLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29891136
• LogD (pH = 7.4): 1.8710717
• Log P: 2.1494055
• 摩尔折射率: 120.9895 cm^3
• 极化性: 45.47325 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.29
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6