N-[2-(dimethylsulfamoyl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 495056
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N3O3S/c1-19(2)23(21,22)11-10-18-16(20)14-7-5-13(6-8-14)15-4-3-9-17-12-15/h5-8,15,17H,3-4,9-12H2,1-2H3,(H,18,20)
• InChIKey: UWUULLBFJQBLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-4-(piperidin-3-yl)benzamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.1202135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0950358
• LogD (pH = 7.4): -2.3837037
• Log P: 0.12334771
• 摩尔折射率: 91.3922 cm^3
• 极化性: 35.782307 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.62
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5