2-chloro-N-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]phenyl}acetamide

• ChemBase编号: 27036
• 分子式: C15H21ClN2O3S
• 平均质量: 344.85684
• 单一同位素质量: 344.09614122
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CC(C)CC(C1)C
• InChI: InChI=1S/C15H21ClN2O3S/c1-11-7-12(2)10-18(9-11)22(20,21)14-5-3-13(4-6-14)17-15(19)8-16/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)
• InChIKey: DKSMJHNBYPZHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]phenyl}acetamide
• IUPAC传统名: 2-chloro-N-[4-(3,5-dimethylpiperidin-1-ylsulfonyl)phenyl]acetamide
• 别名: 2-Chloro-N-{4-[(3,5-dimethylpiperidin-1-yl)-sulfonyl]phenyl}acetamide; 2-chloro-N-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]phenyl}acetamide

登记号

• MDL号: MFCD08271741
• PubChem SID: 160990343
• PubChem CID: 16226940

理论计算性质

• Acid pKa: 12.710597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3819947
• LogD (pH = 7.4): 2.3819926
• Log P: 2.3819947
• 摩尔折射率: 88.7107 cm^3
• 极化性: 34.52145 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.66

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%