2-{[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl}-5-fluorophenol

• ChemBase编号: 632663
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(N2CCN(Cc3c(cc(cc3)F)O)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)Cc1ccc(cc1O)F
• InChI: InChI=1S/C17H21FN4O/c1-2-13-10-19-17(20-11-13)22-7-5-21(6-8-22)12-14-3-4-15(18)9-16(14)23/h3-4,9-11,23H,2,5-8,12H2,1H3
• InChIKey: AQYXNSMDHAUFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl}-5-fluorophenol
• IUPAC传统名: 2-{[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl}-5-fluorophenol
• 别名: 2-{[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl}-5-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.065582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3542674
• LogD (pH = 7.4): 2.7006764
• Log P: 2.6341143
• 摩尔折射率: 89.5991 cm^3
• 极化性: 33.150665 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -1.93
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4