2-chloro-N-[5-(diethylsulfamoyl)-2-(piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 231576
• 分子式: C17H26ClN3O3S
• 平均质量: 387.92464
• 单一同位素质量: 387.13834039
• SMILES: S(=O)(=O)(c1cc(c(N2CCCCC2)cc1)NC(=O)CCl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)CCl)N1CCCCC1)CC
• InChI: InChI=1S/C17H26ClN3O3S/c1-3-21(4-2)25(23,24)14-8-9-16(20-10-6-5-7-11-20)15(12-14)19-17(22)13-18/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,19,22)
• InChIKey: RUQGYEMKCZWADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[5-(diethylsulfamoyl)-2-(piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[5-(diethylsulfamoyl)-2-(piperidin-1-yl)phenyl]acetamide
• 别名: 2-Chloro-N-(5-diethylsulfamoyl-2-piperidin-1-yl-phenyl)-acetamide

登记号

• MDL号: MFCD03984450
• PubChem SID: 164287486
• PubChem CID: 3866002

理论计算性质

• Acid pKa: 12.641673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4736135
• LogD (pH = 7.4): 2.4737053
• Log P: 2.4737089
• 摩尔折射率: 103.6933 cm^3
• 极化性: 39.341774 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.936

产品相关信息

• 纯度: 95%