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

• ChemBase编号: 783738
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(C2CN(Cc3c(O)cccc3)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C21H22FN3O/c22-18-8-3-6-15(11-18)19-12-23-24-21(19)17-7-4-10-25(14-17)13-16-5-1-2-9-20(16)26/h1-3,5-6,8-9,11-12,17,26H,4,7,10,13-14H2,(H,23,24)
• InChIKey: ZBOAIRCGDNDTJP-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)phenol
• IUPAC传统名: 2-({3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.323003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.463645
• LogD (pH = 7.4): 1.6695961
• Log P: 2.5280578
• 摩尔折射率: 102.2629 cm^3
• 极化性: 39.705475 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.89
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4