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

• ChemBase编号: 768721
• 分子式: C14H19F4N3O2
• 平均质量: 337.3131728
• 单一同位素质量: 337.14133974
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)COCC(C(F)F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)COCC(C(F)F)(F)F
• InChI: InChI=1S/C14H19F4N3O2/c1-20-7-4-19-12(20)10-2-5-21(6-3-10)11(22)8-23-9-14(17,18)13(15)16/h4,7,10,13H,2-3,5-6,8-9H2,1H3
• InChIKey: OQAFMKYCERSXPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.813074
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21200353
• LogD (pH = 7.4): 0.8752602
• Log P: 0.90789366
• 摩尔折射率: 74.0295 cm^3
• 极化性: 27.795174 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.19
• LOG S: -2.68
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6