4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dimethylphenol

• ChemBase编号: 818229
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(N2CCN(Cc3c(cc(cc3C)O)C)CC2)ncc(cn1)F
• Canonical SMILES: Oc1cc(C)c(c(c1)C)CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C17H21FN4O/c1-12-7-15(23)8-13(2)16(12)11-21-3-5-22(6-4-21)17-19-9-14(18)10-20-17/h7-10,23H,3-6,11H2,1-2H3
• InChIKey: LTQMTCNRYMISQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dimethylphenol
• IUPAC传统名: 4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dimethylphenol
• 别名: 4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dimethylphenol

理论计算性质

JChem

• Acid pKa: 9.740207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1806765
• LogD (pH = 7.4): 2.855404
• Log P: 3.2741375
• 摩尔折射率: 90.0393 cm^3
• 极化性: 33.07953 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.64
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3