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

• ChemBase编号: 632715
• 分子式: C17H23F2NOS
• 平均质量: 327.4324264
• 单一同位素质量: 327.1468418
• SMILES: N1(C(=O)CCSC)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C17H23F2NOS/c1-22-10-8-17(21)20-9-2-3-13(12-20)4-5-14-6-7-15(18)11-16(14)19/h6-7,11,13H,2-5,8-10,12H2,1H3
• InChIKey: DSWSLLUQNMFCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[3-(methylthio)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.998891
• LogD (pH = 7.4): 3.998891
• Log P: 3.998891
• 摩尔折射率: 87.6839 cm^3
• 极化性: 33.394096 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.99
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5