1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 555079
• 分子式: C17H25NOS
• 平均质量: 291.4515
• 单一同位素质量: 291.16568543
• SMILES: N1(C(=O)CSC)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C17H25NOS/c1-14-6-3-4-8-16(14)10-9-15-7-5-11-18(12-15)17(19)13-20-2/h3-4,6,8,15H,5,7,9-13H2,1-2H3
• InChIKey: BFFVZUBMXDIQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.78234
• LogD (pH = 7.4): 3.78234
• Log P: 3.78234
• 摩尔折射率: 87.6913 cm^3
• 极化性: 33.98593 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.11
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4