2-fluoro-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-5-sulfamoylbenzamide

• ChemBase编号: 471563
• 分子式: C16H24FN3O4S
• 平均质量: 373.4428632
• 单一同位素质量: 373.14715548
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C2CCN(CC2)C)CCOC)c(cc1)F)N
• Canonical SMILES: COCCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C1CCN(CC1)C
• InChI: InChI=1S/C16H24FN3O4S/c1-19-7-5-12(6-8-19)20(9-10-24-2)16(21)14-11-13(25(18,22)23)3-4-15(14)17/h3-4,11-12H,5-10H2,1-2H3,(H2,18,22,23)
• InChIKey: PYLQLVFJNWSCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.576412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.769982
• LogD (pH = 7.4): -1.0050462
• Log P: -0.18265021
• 摩尔折射率: 93.7987 cm^3
• 极化性: 36.282013 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.75
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6