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

• ChemBase编号: 482290
• 分子式: C15H21F4N3O2
• 平均质量: 351.3397528
• 单一同位素质量: 351.15698981
• SMILES: c1(C2CN(C(=O)COCC(C(F)F)(F)F)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C15H21F4N3O2/c1-2-21-7-5-20-13(21)11-4-3-6-22(8-11)12(23)9-24-10-15(18,19)14(16)17/h5,7,11,14H,2-4,6,8-10H2,1H3
• InChIKey: FZZNCFDESGPOSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.806845
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7517883
• LogD (pH = 7.4): 1.3915575
• Log P: 1.4206091
• 摩尔折射率: 78.6241 cm^3
• 极化性: 29.589098 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.27
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7