4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]aniline

• ChemBase编号: 26769
• 分子式: C13H20N2O2S
• 平均质量: 268.3751
• 单一同位素质量: 268.12454889
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(N)cc1
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H20N2O2S/c1-10-7-11(2)9-15(8-10)18(16,17)13-5-3-12(14)4-6-13/h3-6,10-11H,7-9,14H2,1-2H3
• InChIKey: CRYNHMDLCOBJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]aniline
• IUPAC传统名: 4-(3,5-dimethylpiperidin-1-ylsulfonyl)aniline
• 别名: 4-[(3,5-Dimethylpiperidin-1-yl)sulfonyl]aniline; 4-(3,5-Dimethyl-piperidine-1-sulfonyl)-phenylamine

登记号

• MDL号: MFCD03980976
• PubChem SID: 160990076
• PubChem CID: 2956918

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.777643
• LogD (pH = 7.4): 1.7780099
• Log P: 1.7780145
• 摩尔折射率: 73.7949 cm^3
• 极化性: 28.904604 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 157 - 159°C
• 疏水性(logP): 2.841

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%