1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 605944
• 分子式: C13H17F4N3O2
• 平均质量: 323.2865928
• 单一同位素质量: 323.12568968
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)COCC(C(F)F)(F)F
• InChI: InChI=1S/C13H17F4N3O2/c14-12(15)13(16,17)8-22-7-10(21)20-5-1-9(2-6-20)11-18-3-4-19-11/h3-4,9,12H,1-2,5-8H2,(H,18,19)
• InChIKey: CQDWPCAZVDGMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 4-(1H-imidazol-2-yl)-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.084038146
• LogD (pH = 7.4): 0.63897073
• Log P: 0.68421763
• 摩尔折射率: 69.1328 cm^3
• 极化性: 26.076275 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.37
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6