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

• ChemBase编号: 821502
• 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(cc(cc1)F)F
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N3O2/c1-29-17-6-4-14(21(28)10-17)12-27-8-2-3-15(13-27)22-19(11-25-26-22)18-7-5-16(23)9-20(18)24/h4-7,9-11,15,28H,2-3,8,12-13H2,1H3,(H,25,26)
• InChIKey: FUXJULMTFQBPME-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)-5-methoxyphenol
• IUPAC传统名: 2-({3-[4-(2,4-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-5-methoxyphenol
• 别名: 2-({3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.276111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50977314
• LogD (pH = 7.4): 1.8718073
• Log P: 2.6833913
• 摩尔折射率: 108.9425 cm^3
• 极化性: 41.87946 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: 3.91
• LOG S: -4.88
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4