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

• ChemBase编号: 592366
• 分子式: C21H19F4N3
• 平均质量: 389.3892728
• 单一同位素质量: 389.1515105
• SMILES: c1(c(C2CN(Cc3c(c(F)ccc3)F)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C21H19F4N3/c22-16-6-2-7-17(23)19(16)15-10-26-27-21(15)14-5-3-9-28(12-14)11-13-4-1-8-18(24)20(13)25/h1-2,4,6-8,10,14H,3,5,9,11-12H2,(H,26,27)
• InChIKey: IJCIJYGWMXGSKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242779
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2125225
• LogD (pH = 7.4): 3.9640813
• Log P: 4.591653
• 摩尔折射率: 100.9312 cm^3
• 极化性: 38.12992 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.71
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4