3-fluoro-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 558223
• 分子式: C17H23FN4O3S
• 平均质量: 382.4529232
• 单一同位素质量: 382.14748984
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)NCCC1N(S(=O)(=O)C)CCCC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H23FN4O3S/c1-12-6-7-14-20-15(16(18)21(14)11-12)17(23)19-9-8-13-5-3-4-10-22(13)26(2,24)25/h6-7,11,13H,3-5,8-10H2,1-2H3,(H,19,23)
• InChIKey: SJBXXGQCOSFFEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-6-methyl-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.585883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47512555
• LogD (pH = 7.4): 0.47524723
• Log P: 0.4752742
• 摩尔折射率: 97.3205 cm^3
• 极化性: 36.994892 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4