N-(1-cyclopropanecarbonylpiperidin-3-yl)-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 409204
• 分子式: C16H20FN3O4S
• 平均质量: 369.4111032
• 单一同位素质量: 369.11585536
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CN(C(=O)C3CC3)CCC2)c(cc1)F)N
• Canonical SMILES: O=C(N1CCCC(C1)NC(=O)c1cc(ccc1F)S(=O)(=O)N)C1CC1
• InChI: InChI=1S/C16H20FN3O4S/c17-14-6-5-12(25(18,23)24)8-13(14)15(21)19-11-2-1-7-20(9-11)16(22)10-3-4-10/h5-6,8,10-11H,1-4,7,9H2,(H,19,21)(H2,18,23,24)
• InChIKey: AEJNUAXJHQAPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[1-(cyclopropylcarbonyl)piperidin-3-yl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28716007
• LogD (pH = 7.4): 0.28449
• Log P: 0.2871945
• 摩尔折射率: 89.3081 cm^3
• 极化性: 34.60554 Å^3
• 极化表面积: 109.57 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: 2
• Log P: -0.06
• LOG S: -3.15
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 4