4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2-methylphenyl)methyl]piperidine

• ChemBase编号: 371701
• 分子式: C22H24FN3
• 平均质量: 349.4444632
• 单一同位素质量: 349.195426
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(C)cccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H24FN3/c1-16-5-2-3-6-19(16)15-26-11-9-17(10-12-26)22-21(14-24-25-22)18-7-4-8-20(23)13-18/h2-8,13-14,17H,9-12,15H2,1H3,(H,24,25)
• InChIKey: PUKCGJVMOMZJEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2571073
• LogD (pH = 7.4): 2.5628438
• Log P: 4.6354117
• 摩尔折射率: 105.422 cm^3
• 极化性: 40.894127 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: 4.67
• LOG S: -5.48
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4