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

• ChemBase编号: 820524
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: c1(c(C2CN(Cc3c(O)cccc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C21H21F2N3O/c22-17-7-3-8-18(23)20(17)16-11-24-25-21(16)15-6-4-10-26(13-15)12-14-5-1-2-9-19(14)27/h1-3,5,7-9,11,15,27H,4,6,10,12-13H2,(H,24,25)
• InChIKey: HFEGEVXOQDTDPI-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)phenol
• IUPAC传统名: 2-({3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.318361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6215949
• LogD (pH = 7.4): 1.875489
• Log P: 2.7257445
• 摩尔折射率: 102.4793 cm^3
• 极化性: 39.359825 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.76
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4