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

• ChemBase编号: 617797
• 分子式: C21H20F3N3
• 平均质量: 371.3988096
• 单一同位素质量: 371.16093232
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cc(c(cc2)F)F)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H20F3N3/c22-17-3-1-2-16(11-17)18-12-25-26-21(18)15-6-8-27(9-7-15)13-14-4-5-19(23)20(24)10-14/h1-5,10-12,15H,6-9,13H2,(H,25,26)
• InChIKey: DQVLQNPOZFOUGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348534
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0404277
• LogD (pH = 7.4): 3.7899535
• Log P: 4.4073944
• 摩尔折射率: 100.8136 cm^3
• 极化性: 38.40529 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: 4.43
• LOG S: -5.91
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4