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

• ChemBase编号: 430738
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)OC)O)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C22H23F2N3O2/c1-29-16-8-7-14(20(28)10-16)12-27-9-3-4-15(13-27)22-17(11-25-26-22)21-18(23)5-2-6-19(21)24/h2,5-8,10-11,15,28H,3-4,9,12-13H2,1H3,(H,25,26)
• InChIKey: XFDNDASNWQONQZ-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)-5-methoxyphenol
• IUPAC传统名: 2-({3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-5-methoxyphenol
• 别名: 2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.271793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52357745
• LogD (pH = 7.4): 1.9120812
• Log P: 2.7140288
• 摩尔折射率: 108.9425 cm^3
• 极化性: 41.88735 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -4.67
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4