1-{4-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 508409
• 分子式: C12H15F2NOS
• 平均质量: 259.3154064
• 单一同位素质量: 259.08424155
• SMILES: c1(scc(c1)CN1CCC(CC1)(F)F)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C12H15F2NOS/c1-9(16)11-6-10(8-17-11)7-15-4-2-12(13,14)3-5-15/h6,8H,2-5,7H2,1H3
• InChIKey: JVEYOOSVEWKFJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(4,4-difluoropiperidin-1-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3889217
• LogD (pH = 7.4): 2.4001286
• Log P: 2.4548955
• 摩尔折射率: 63.496 cm^3
• 极化性: 24.090527 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.61
• LOG S: -0.6
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3