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

• ChemBase编号: 743906
• 分子式: C13H14ClFN4O2
• 平均质量: 312.7272632
• 单一同位素质量: 312.07893161
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1nc2n(c1F)cc(cc2)Cl
• InChI: InChI=1S/C13H14ClFN4O2/c14-7-1-2-10-18-11(12(15)19(10)6-7)13(21)17-8-3-4-16-5-9(8)20/h1-2,6,8-9,16,20H,3-5H2,(H,17,21)/t8-,9-/m1/s1
• InChIKey: HGXZWAUGARPEEC-RKDXNWHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.67103
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.348595
• LogD (pH = 7.4): -2.1789346
• Log P: -0.19130962
• 摩尔折射率: 75.7687 cm^3
• 极化性: 28.476734 Å^3
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: -2.82
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 2