2,6-dihydroxy-N-(1-methanesulfonylpiperidin-4-yl)benzamide

• ChemBase编号: 368147
• 分子式: C13H18N2O5S
• 平均质量: 314.35742
• 单一同位素质量: 314.09364269
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2c(O)cccc2O)CC1)C
• Canonical SMILES: O=C(c1c(O)cccc1O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H18N2O5S/c1-21(19,20)15-7-5-9(6-8-15)14-13(18)12-10(16)3-2-4-11(12)17/h2-4,9,16-17H,5-8H2,1H3,(H,14,18)
• InChIKey: MEXABHRKQIICBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-(1-methanesulfonylpiperidin-4-yl)benzamide
• IUPAC传统名: 2,6-dihydroxy-N-(1-methanesulfonylpiperidin-4-yl)benzamide
• 别名: 2,6-dihydroxy-N-[1-(methylsulfonyl)piperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.039216
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4879269
• LogD (pH = 7.4): 0.3992768
• Log P: 0.48917082
• 摩尔折射率: 77.3182 cm^3
• 极化性: 30.135075 Å^3
• 极化表面积: 106.94 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: 5
• 质子供体: 3
• Log P: 1.66
• LOG S: -2.33
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 2