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

• ChemBase编号: 784864
• 分子式: C22H24FN3
• 平均质量: 349.4444632
• 单一同位素质量: 349.195426
• SMILES: c1(c(C2CN(Cc3ccc(cc3)C)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3/c1-16-7-9-17(10-8-16)14-26-11-3-5-19(15-26)22-21(13-24-25-22)18-4-2-6-20(23)12-18/h2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3,(H,24,25)
• InChIKey: DZWWIQPQFQEWFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291179
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2816948
• LogD (pH = 7.4): 2.5345423
• Log P: 4.6769686
• 摩尔折射率: 105.3232 cm^3
• 极化性: 40.89365 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: 4.87
• LOG S: -5.79
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4