2-methanesulfonyl-5-(3-methylpiperidin-1-yl)aniline

• ChemBase编号: 22131
• 分子式: C13H20N2O2S
• 平均质量: 268.3751
• 单一同位素质量: 268.12454889
• SMILES: c1(ccc(cc1N)N1CCCC(C1)C)S(=O)(=O)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(c(c1)N)S(=O)(=O)C
• InChI: InChI=1S/C13H20N2O2S/c1-10-4-3-7-15(9-10)11-5-6-13(12(14)8-11)18(2,16)17/h5-6,8,10H,3-4,7,9,14H2,1-2H3
• InChIKey: CEULTGNUOMOFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-5-(3-methylpiperidin-1-yl)aniline
• IUPAC传统名: 2-methanesulfonyl-5-(3-methylpiperidin-1-yl)aniline
• 别名: 5-(3-Methylpiperidin-1-yl)-2-(methylsulphonyl)aniline; 5-(3-Methylpiperidin-1-yl)-2-methylsulfonylaniline

登记号

• MDL号: MFCD09027724
• PubChem SID: 160985438
• PubChem CID: 44119769

理论计算性质

• Acid pKa: 17.80794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.304773
• LogD (pH = 7.4): 1.3079703
• Log P: 1.3080112
• 摩尔折射率: 75.8042 cm^3
• 极化性: 28.910414 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 80-82°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false