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

• ChemBase编号: 673447
• 分子式: C22H24FN3
• 平均质量: 349.4444632
• 单一同位素质量: 349.195426
• SMILES: c1(c(C2CN(Cc3c(C)cccc3)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H24FN3/c1-16-6-2-3-7-18(16)14-26-11-5-9-19(15-26)22-21(13-24-25-22)17-8-4-10-20(23)12-17/h2-4,6-8,10,12-13,19H,5,9,11,14-15H2,1H3,(H,24,25)
• InChIKey: CJCZLTJXYMEFAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2366235
• LogD (pH = 7.4): 2.2881773
• Log P: 4.6769686
• 摩尔折射率: 105.3232 cm^3
• 极化性: 40.893917 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: 4.82
• LOG S: -5.48
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4