N-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 688173
• 分子式: C13H16F3N3O4S
• 平均质量: 367.3440496
• 单一同位素质量: 367.08136167
• SMILES: c1(C(=O)N2CCC(NS(=O)(=O)C)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H16F3N3O4S/c1-24(22,23)18-8-4-6-19(7-5-8)12(21)9-2-3-10(13(14,15)16)17-11(9)20/h2-3,8,18H,4-7H2,1H3,(H,17,20)
• InChIKey: PXTQIYYUPPBESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}methanesulfonamide
• 别名: N-(1-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-4-piperidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.6389675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.783189
• LogD (pH = 7.4): 0.7807623
• Log P: 0.78322005
• 摩尔折射率: 79.0956 cm^3
• 极化性: 30.008968 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.38
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3