1-(4,4-difluoropiperidin-1-yl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase编号: 561355
• 分子式: C13H19F2N3O
• 平均质量: 271.3062664
• 单一同位素质量: 271.14961868
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(CC1)(F)F)C)C
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C13H19F2N3O/c1-9-10(2)16-17-11(9)3-4-12(19)18-7-5-13(14,15)6-8-18/h3-8H2,1-2H3,(H,16,17)
• InChIKey: GZCVKGILMHYUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-difluoropiperidin-1-yl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC传统名: 1-(4,4-difluoropiperidin-1-yl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4,4-difluoropiperidine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6565399
• LogD (pH = 7.4): 1.656776
• Log P: 1.6567789
• 摩尔折射率: 68.6393 cm^3
• 极化性: 25.407965 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.38
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3