2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-6-ethoxyphenol

• ChemBase编号: 541179
• 分子式: C23H25F2N3O2
• 平均质量: 413.4603064
• 单一同位素质量: 413.1914835
• SMILES: c1(c(C2CN(Cc3c(c(OCC)ccc3)O)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C23H25F2N3O2/c1-2-30-20-10-3-6-16(23(20)29)14-28-11-5-7-15(13-28)22-17(12-26-27-22)21-18(24)8-4-9-19(21)25/h3-4,6,8-10,12,15,29H,2,5,7,11,13-14H2,1H3,(H,26,27)
• InChIKey: WINVFDPJCYHEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-6-ethoxyphenol
• IUPAC传统名: 2-({3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-6-ethoxyphenol
• 别名: 2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.441396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85958254
• LogD (pH = 7.4): 2.2226167
• Log P: 3.1651402
• 摩尔折射率: 113.6911 cm^3
• 极化性: 43.72688 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -5.37
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4