4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 306813
• 分子式: C12H17NS
• 平均质量: 207.33508
• 单一同位素质量: 207.10817055
• SMILES: S(c1cc(ccc1)C)C1CCNCC1
• Canonical SMILES: Cc1cccc(c1)SC1CCNCC1
• InChI: InChI=1S/C12H17NS/c1-10-3-2-4-12(9-10)14-11-5-7-13-8-6-11/h2-4,9,11,13H,5-8H2,1H3
• InChIKey: YQBDIWRBPACVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]piperidine
• 别名: 4-[(3-methylphenyl)thio]piperidine

登记号

• CAS号: 882863-88-9
• MDL号: MFCD09055244

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.6666885
• LogD (pH = 7.4): 0.05328607
• Log P: 2.5510867
• 摩尔折射率: 64.1129 cm^3
• 极化性: 25.182867 Å^3
• 极化表面积: 12.03 Å^2