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

• ChemBase编号: 865831
• 分子式: C16H22FNOS
• 平均质量: 295.4153832
• 单一同位素质量: 295.14061355
• SMILES: N1(C(=O)CSC)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C16H22FNOS/c1-20-12-16(19)18-10-4-5-13(11-18)8-9-14-6-2-3-7-15(14)17/h2-3,6-7,13H,4-5,8-12H2,1H3
• InChIKey: JUYHVPURXDHFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 3-[2-(2-fluorophenyl)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): 3.4116206
• LogD (pH = 7.4): 3.4116206
• Log P: 3.4116206
• 摩尔折射率: 82.8665 cm^3
• 极化性: 31.863945 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: 3.61
• LOG S: -4.08
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4