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

• ChemBase编号: 572249
• 分子式: C22H24FN3
• 平均质量: 349.4444632
• 单一同位素质量: 349.195426
• SMILES: c1(c(C2CN(Cc3cc(ccc3)C)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3/c1-16-5-2-6-17(11-16)14-26-10-4-8-19(15-26)22-21(13-24-25-22)18-7-3-9-20(23)12-18/h2-3,5-7,9,11-13,19H,4,8,10,14-15H2,1H3,(H,24,25)
• InChIKey: BBIRNDJBYQCHGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2612997
• LogD (pH = 7.4): 2.4370124
• Log P: 4.6769686
• 摩尔折射率: 105.3232 cm^3
• 极化性: 40.89369 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