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

• ChemBase编号: 356171
• 分子式: C22H23F2N3
• 平均质量: 367.4349264
• 单一同位素质量: 367.18600419
• SMILES: c1(c(C2CN(Cc3c(C)cccc3)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H23F2N3/c1-15-5-2-3-6-16(15)13-27-10-4-7-17(14-27)22-20(12-25-26-22)19-9-8-18(23)11-21(19)24/h2-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1H3,(H,25,26)
• InChIKey: MQUQLEAGXNJXRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.453971
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3929121
• LogD (pH = 7.4): 2.518046
• Log P: 4.8196707
• 摩尔折射率: 105.5396 cm^3
• 极化性: 40.510216 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: 4.97
• LOG S: -5.57
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4