N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 549401
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C15H20N4O2/c1-10-3-2-6-19-9-12(18-14(10)19)15(21)17-7-11-4-5-16-8-13(11)20/h2-3,6,9,11,13,16,20H,4-5,7-8H2,1H3,(H,17,21)/t11-,13+/m0/s1
• InChIKey: IRSVSNUTRHLZER-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.298268
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3643422
• LogD (pH = 7.4): -2.2002115
• Log P: -0.19585045
• 摩尔折射率: 80.8178 cm^3
• 极化性: 30.373251 Å^3
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.67
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 3