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

• ChemBase编号: 503545
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)OC)O)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F)O
• InChI: InChI=1S/C22H24FN3O2/c1-28-19-7-8-21(27)17(11-19)14-26-9-3-5-16(13-26)22-20(12-24-25-22)15-4-2-6-18(23)10-15/h2,4,6-8,10-12,16,27H,3,5,9,13-14H2,1H3,(H,24,25)
• InChIKey: LNZKLONKWLETRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.688426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31195572
• LogD (pH = 7.4): 1.5634114
• Log P: 2.6617212
• 摩尔折射率: 108.7261 cm^3
• 极化性: 42.213097 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: 3.75
• LOG S: -4.74
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4