1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4-difluoropiperidine

• ChemBase编号: 854851
• 分子式: C13H21F2N3
• 平均质量: 257.3227464
• 单一同位素质量: 257.17035413
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(CC1)(F)F
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)(F)F)C
• InChI: InChI=1S/C13H21F2N3/c1-4-18-11(3)12(10(2)16-18)9-17-7-5-13(14,15)6-8-17/h4-9H2,1-3H3
• InChIKey: XDRKEQVWECSRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4-difluoropiperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,4-difluoropiperidine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4-difluoropiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.15215258
• LogD (pH = 7.4): 1.5728364
• Log P: 2.099966
• 摩尔折射率: 79.5965 cm^3
• 极化性: 25.550009 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 0.97
• LOG S: -0.9
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3