4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 744108
• 分子式: C17H27N3O4S2
• 平均质量: 401.54398
• 单一同位素质量: 401.14429836
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCSC)cc1)N(C)C
• Canonical SMILES: CSCCNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O4S2/c1-19(2)26(22,23)20-11-8-16(9-12-20)24-15-6-4-14(5-7-15)17(21)18-10-13-25-3/h4-7,16H,8-13H2,1-3H3,(H,18,21)
• InChIKey: PNLFYMOVNRURNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[2-(methylsulfanyl)ethyl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.052961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42229545
• LogD (pH = 7.4): 0.42229703
• Log P: 0.42229706
• 摩尔折射率: 105.5136 cm^3
• 极化性: 41.461773 Å^3
• 极化表面积: 78.95 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: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -5.4
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5