N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 323130
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c24-17-10-20-9-8-15(17)22-19(25)14-6-7-18-21-16(12-23(18)11-14)13-4-2-1-3-5-13/h1-7,11-12,15,17,20,24H,8-10H2,(H,22,25)/t15-,17-/m1/s1
• InChIKey: RDBWLAHAGYEVTQ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.961836
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5272746
• LogD (pH = 7.4): -1.1704327
• Log P: 0.820405
• 摩尔折射率: 95.9292 cm^3
• 极化性: 37.697388 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: 0.96
• LOG S: -2.47
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 3