4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase编号: 605780
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ncc[nH]2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H20FN5/c19-15-3-1-2-14(10-15)16-11-22-23-18(16)13-4-8-24(9-5-13)12-17-20-6-7-21-17/h1-3,6-7,10-11,13H,4-5,8-9,12H2,(H,20,21)(H,22,23)
• InChIKey: OXYFXFFMQJTIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.610479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38564172
• LogD (pH = 7.4): 1.8081819
• Log P: 2.0766869
• 摩尔折射率: 92.6626 cm^3
• 极化性: 35.907913 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.31
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4