N-(1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 727485
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C15H19FN4O3S/c1-10-3-4-12-17-13(14(16)20(12)9-10)15(21)19-7-5-11(6-8-19)18-24(2,22)23/h3-4,9,11,18H,5-8H2,1-2H3
• InChIKey: UQGGIDLWRANGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methanesulfonamide
• 别名: N-{1-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4868033
• LogD (pH = 7.4): -0.4866879
• Log P: -0.48665714
• 摩尔折射率: 88.0749 cm^3
• 极化性: 33.34865 Å^3
• 极化表面积: 83.78 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: 1
• Log P: -0.36
• LOG S: -2.79
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 2