4-methanesulfonyl-3-(3-methylpiperidin-1-yl)aniline

• ChemBase编号: 22506
• 分子式: C13H20N2O2S
• 平均质量: 268.3751
• 单一同位素质量: 268.12454889
• SMILES: Nc1cc(c(cc1)S(=O)(=O)C)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1cc(N)ccc1S(=O)(=O)C
• InChI: InChI=1S/C13H20N2O2S/c1-10-4-3-7-15(9-10)12-8-11(14)5-6-13(12)18(2,16)17/h5-6,8,10H,3-4,7,9,14H2,1-2H3
• InChIKey: CFXUFCWEYPFZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-3-(3-methylpiperidin-1-yl)aniline
• IUPAC传统名: 4-methanesulfonyl-3-(3-methylpiperidin-1-yl)aniline
• 别名: 3-(3-Methylpiperidin-1-yl)-4-methylsulfonylaniline; 1-[5-Amino-2-(methylsulphonyl)phenyl]-3-methylpiperidine; 3-(3-Methylpiperidin-1-yl)-4-(methylsulphonyl)aniline

登记号

• MDL号: MFCD09743723
• PubChem SID: 160985813
• PubChem CID: 44119095

理论计算性质

• Acid pKa: 19.749107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3076035
• LogD (pH = 7.4): 1.308006
• Log P: 1.3080112
• 摩尔折射率: 75.8042 cm^3
• 极化性: 28.910463 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

安全信息

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