N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 852657
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n12c(c(nc1cccc2)C)CC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Cc1c(C)nc2n1cccc2)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C15H20N4O2/c1-10-12(19-7-3-2-4-14(19)17-10)8-15(21)18-11-5-6-16-9-13(11)20/h2-4,7,11,13,16,20H,5-6,8-9H2,1H3,(H,18,21)/t11-,13-/m1/s1
• InChIKey: CHPUUJREYBNCDR-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.193148
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.058958
• LogD (pH = 7.4): -3.194736
• Log P: -1.181134
• 摩尔折射率: 79.6854 cm^3
• 极化性: 30.576626 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: -0.76
• LOG S: -1.96
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 3