1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine

• ChemBase编号: 790729
• 分子式: C17H21F2N3
• 平均质量: 305.3655464
• 单一同位素质量: 305.17035413
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(CC1)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C17H21F2N3/c1-12-3-4-13(2)15(9-12)16-14(10-20-21-16)11-22-7-5-17(18,19)6-8-22/h3-4,9-10H,5-8,11H2,1-2H3,(H,20,21)
• InChIKey: LVLLMCWNCMXGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine
• IUPAC传统名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine
• 别名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine

理论计算性质

JChem

• Acid pKa: 14.486645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.872731
• LogD (pH = 7.4): 3.6378791
• Log P: 4.3484693
• 摩尔折射率: 84.7373 cm^3
• 极化性: 32.819485 Å^3
• 极化表面积: 31.92 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: 2.5
• LOG S: -2.55
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3