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

• ChemBase编号: 858371
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: c1(c(C2CN(Cc3c(c(OC)ccc3)O)CCC2)[nH]nc1)c1c(ccc(c1)F)F
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1c1cc(F)ccc1F
• InChI: InChI=1S/C22H23F2N3O2/c1-29-20-6-2-4-15(22(20)28)13-27-9-3-5-14(12-27)21-18(11-25-26-21)17-10-16(23)7-8-19(17)24/h2,4,6-8,10-11,14,28H,3,5,9,12-13H2,1H3,(H,25,26)
• InChIKey: NNJCUOMIWJJKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({3-[4-(2,5-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-6-methoxyphenol
• 别名: 2-({3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.456484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49104944
• LogD (pH = 7.4): 1.8288435
• Log P: 2.7846866
• 摩尔折射率: 108.9425 cm^3
• 极化性: 41.88429 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: 3.66
• LOG S: -4.87
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4