2-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-sulfamoylbenzamide

• ChemBase编号: 772286
• 分子式: C15H22FN3O4S
• 平均质量: 359.4162832
• 单一同位素质量: 359.13150542
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN2C(CO)CCCC2)c(cc1)F)N
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H22FN3O4S/c16-14-5-4-12(24(17,22)23)9-13(14)15(21)18-6-8-19-7-2-1-3-11(19)10-20/h4-5,9,11,20H,1-3,6-8,10H2,(H,18,21)(H2,17,22,23)
• InChIKey: OXOGITKYDVXTFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.558995
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2299147
• LogD (pH = 7.4): -0.5046042
• Log P: -0.08443432
• 摩尔折射率: 88.531 cm^3
• 极化性: 34.39005 Å^3
• 极化表面积: 112.73 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: 3
• Log P: 0.09
• LOG S: -3.21
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 6