1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 415384
• 分子式: C16H21F2NOS
• 平均质量: 313.4058464
• 单一同位素质量: 313.13119174
• SMILES: N1(C(=O)CSC)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C16H21F2NOS/c1-21-11-16(20)19-8-2-3-12(10-19)4-5-13-6-7-14(17)9-15(13)18/h6-7,9,12H,2-5,8,10-11H2,1H3
• InChIKey: ATOXQRZDXAYVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 3-[2-(2,4-difluorophenyl)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): 3.5543225
• LogD (pH = 7.4): 3.5543225
• Log P: 3.5543225
• 摩尔折射率: 83.0829 cm^3
• 极化性: 31.564846 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: 3.76
• LOG S: -4.45
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4