6-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 355927
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1(ncc(c1)CN1CC(c2nc(nc(c2)O)C)CCC1)c1c(F)cccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-14-23-18(9-20(27)24-14)16-5-4-8-25(13-16)11-15-10-22-26(12-15)19-7-3-2-6-17(19)21/h2-3,6-7,9-10,12,16H,4-5,8,11,13H2,1H3,(H,23,24,27)
• InChIKey: HEKOBKUOLKKFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.244652
• LogD (pH = 7.4): 2.9850562
• Log P: 3.5396144
• 摩尔折射率: 102.9956 cm^3
• 极化性: 39.008728 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.14
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4