3-fluoro-N-[(3R)-piperidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 489655
• 分子式: C13H15FN4O
• 平均质量: 262.2828032
• 单一同位素质量: 262.12298934
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N[C@H]1CNCCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N[C@@H]1CCCNC1
• InChI: InChI=1S/C13H15FN4O/c14-12-11(17-10-5-1-2-7-18(10)12)13(19)16-9-4-3-6-15-8-9/h1-2,5,7,9,15H,3-4,6,8H2,(H,16,19)/t9-/m1/s1
• InChIKey: BQDWPBJULFAWRB-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8233678
• LogD (pH = 7.4): -1.7428863
• Log P: 0.35234332
• 摩尔折射率: 69.646 cm^3
• 极化性: 25.846571 Å^3
• 极化表面积: 58.43 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: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.57
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 2