2-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-sulfamoylbenzamide

• ChemBase编号: 328360
• 分子式: C15H22FN3O3S2
• 平均质量: 375.4818832
• 单一同位素质量: 375.1086618
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCN(CC2)CCSC)c(cc1)F)N
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H22FN3O3S2/c1-23-9-8-19-6-4-11(5-7-19)18-15(20)13-10-12(24(17,21)22)2-3-14(13)16/h2-3,10-11H,4-9H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: GJNOZRHFRGHIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 9.600058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3556395
• LogD (pH = 7.4): -0.63246906
• Log P: 0.37123322
• 摩尔折射率: 94.9844 cm^3
• 极化性: 36.780067 Å^3
• 极化表面积: 92.5 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.37
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6