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

• ChemBase编号: 316115
• 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(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C21H21F2N3O/c22-16-7-8-17(19(23)10-16)18-11-24-25-21(18)15-5-3-9-26(13-15)12-14-4-1-2-6-20(14)27/h1-2,4,6-8,10-11,15,27H,3,5,9,12-13H2,(H,24,25)
• InChIKey: OJHWUIRAOSSOPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.320918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6140779
• LogD (pH = 7.4): 1.8452682
• Log P: 2.7008593
• 摩尔折射率: 102.4793 cm^3
• 极化性: 39.351868 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.97
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4