1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 357269
• 分子式: C18H18F5N3O
• 平均质量: 387.347036
• 单一同位素质量: 387.13700331
• SMILES: c1(c(C2CN(C(=O)CCC(F)(F)F)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F)CCC(F)(F)F
• InChI: InChI=1S/C18H18F5N3O/c19-14-4-3-11(8-15(14)20)13-9-24-25-17(13)12-2-1-7-26(10-12)16(27)5-6-18(21,22)23/h3-4,8-9,12H,1-2,5-7,10H2,(H,24,25)
• InChIKey: OWQGHTAECQGOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• 别名: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.085123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1438708
• LogD (pH = 7.4): 3.1439354
• Log P: 3.1439364
• 摩尔折射率: 90.1682 cm^3
• 极化性: 33.859943 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -6.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4