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

• ChemBase编号: 497036
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: c1(c(C2CN(Cc3c(O)cccc3OC)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F)O
• InChI: InChI=1S/C22H23F2N3O2/c1-29-21-6-2-5-20(28)17(21)13-27-9-3-4-15(12-27)22-16(11-25-26-22)14-7-8-18(23)19(24)10-14/h2,5-8,10-11,15,28H,3-4,9,12-13H2,1H3,(H,25,26)
• InChIKey: ZMUOYSBHZSYICV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.965948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.583116
• LogD (pH = 7.4): 2.016903
• Log P: 2.6212716
• 摩尔折射率: 108.9425 cm^3
• 极化性: 41.87244 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: 3.84
• LOG S: -5.13
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4