4-[(4-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 306812
• 分子式: C12H17NS
• 平均质量: 207.33508
• 单一同位素质量: 207.10817055
• SMILES: N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCNCC1
• InChI: InChI=1S/C12H17NS/c1-10-2-4-11(5-3-10)14-12-6-8-13-9-7-12/h2-5,12-13H,6-9H2,1H3
• InChIKey: IPIKINKOVYQXEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 101768-80-3
• MDL号: MFCD07368310

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.6667708
• LogD (pH = 7.4): 0.05204436
• Log P: 2.5510867
• 摩尔折射率: 64.1129 cm^3
• 极化性: 25.181847 Å^3
• 极化表面积: 12.03 Å^2