2-chloro-N-[2-(dimethylamino)-5-(piperidine-1-sulfonyl)phenyl]acetamide

• ChemBase编号: 251621
• 分子式: C15H22ClN3O3S
• 平均质量: 359.87148
• 单一同位素质量: 359.10704026
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(C)C)NC(=O)CCl)N1CCCCC1
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N(C)C)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C15H22ClN3O3S/c1-18(2)14-7-6-12(10-13(14)17-15(20)11-16)23(21,22)19-8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,17,20)
• InChIKey: OETOYNXZJCUAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(dimethylamino)-5-(piperidine-1-sulfonyl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[2-(dimethylamino)-5-(piperidine-1-sulfonyl)phenyl]acetamide
• 别名: 2-chloro-N-[2-(dimethylamino)-5-(piperidin-1-ylsulfonyl)phenyl]acetamide

登记号

• MDL号: MFCD08444136
• PubChem SID: 164307531
• PubChem CID: 16226923

理论计算性质

• Acid pKa: 12.656571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7600698
• LogD (pH = 7.4): 1.7600904
• Log P: 1.7600929
• 摩尔折射率: 94.1961 cm^3
• 极化性: 35.680767 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.878

产品相关信息

• 纯度: 95%