3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine

• ChemBase编号: 835557
• 分子式: C21H18F5N3
• 平均质量: 407.379736
• 单一同位素质量: 407.14208869
• SMILES: c1(c(C2CN(Cc3c(c(ccc3F)F)F)CCC2)[nH]nc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1cn[nH]c1C1CCCN(C1)Cc1c(F)ccc(c1F)F)F
• InChI: InChI=1S/C21H18F5N3/c22-13-3-4-17(23)14(8-13)15-9-27-28-21(15)12-2-1-7-29(10-12)11-16-18(24)5-6-19(25)20(16)26/h3-6,8-9,12H,1-2,7,10-11H2,(H,27,28)
• InChIKey: MHWZWDPCWAQUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• IUPAC传统名: 3-[4-(2,5-difluorophenyl)-2H-pyrazol-3-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• 别名: 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3,6-trifluorobenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.945872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.00216
• LogD (pH = 7.4): 4.5095677
• Log P: 4.734355
• 摩尔折射率: 101.1476 cm^3
• 极化性: 37.879723 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: 4.88
• LOG S: -6.11
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4