3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)piperidine

• ChemBase编号: 334591
• 分子式: C19H25F2N3
• 平均质量: 333.4187064
• 单一同位素质量: 333.20165426
• SMILES: c1(c(C2CN(CC(C)(C)C)CCC2)[nH]nc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1cn[nH]c1C1CCCN(C1)CC(C)(C)C)F
• InChI: InChI=1S/C19H25F2N3/c1-19(2,3)12-24-8-4-5-13(11-24)18-16(10-22-23-18)15-9-14(20)6-7-17(15)21/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,22,23)
• InChIKey: XJXPPIYWHBZEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)piperidine
• IUPAC传统名: 3-[4-(2,5-difluorophenyl)-2H-pyrazol-3-yl]-1-(2,2-dimethylpropyl)piperidine
• 别名: 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,2-dimethylpropyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.94623
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.79931515
• LogD (pH = 7.4): 2.0184016
• Log P: 4.20408
• 摩尔折射率: 94.0281 cm^3
• 极化性: 36.52262 Å^3
• 极化表面积: 31.92 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: 4.59
• LOG S: -4.9
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4