1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 646651
• 分子式: C12H17F2N3O
• 平均质量: 257.2796864
• 单一同位素质量: 257.13396862
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(CC1)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)CCCc1c[nH]nc1
• InChI: InChI=1S/C12H17F2N3O/c13-12(14)4-6-17(7-5-12)11(18)3-1-2-10-8-15-16-9-10/h8-9H,1-7H2,(H,15,16)
• InChIKey: YNYDYLQDPIEFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 4,4-difluoro-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5143051
• LogD (pH = 7.4): 1.5144471
• Log P: 1.514449
• 摩尔折射率: 63.4732 cm^3
• 极化性: 23.73536 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.84
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4