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

• ChemBase编号: 627003
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C19H20FN5O/c20-16-5-3-13(4-6-16)19-15(9-23-24-19)11-25-7-1-2-14(10-25)17-8-18(26)22-12-21-17/h3-6,8-9,12,14H,1-2,7,10-11H2,(H,23,24)(H,21,22,26)
• InChIKey: FAKCLADJIQZWNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.397871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52167076
• LogD (pH = 7.4): 2.2857401
• Log P: 3.318966
• 摩尔折射率: 98.4611 cm^3
• 极化性: 37.907463 Å^3
• 极化表面积: 77.93 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: 2
• Log P: 2.98
• LOG S: -3.31
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4