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

• ChemBase编号: 22508
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: Nc1cc(c(cc1)S(=O)(=O)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(N)ccc1S(=O)(=O)C
• InChI: InChI=1S/C12H19N3O2S/c1-14-5-7-15(8-6-14)11-9-10(13)3-4-12(11)18(2,16)17/h3-4,9H,5-8,13H2,1-2H3
• InChIKey: DOUDCOIBGXDQBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09743725
• PubChem SID: 160985815
• PubChem CID: 26598123

理论计算性质

• Acid pKa: 19.748777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39405125
• LogD (pH = 7.4): -0.06648737
• Log P: -0.060208157
• 摩尔折射率: 75.2407 cm^3
• 极化性: 28.601133 Å^3
• 极化表面积: 66.64 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