2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(pyrimidin-5-yl)phenol

• ChemBase编号: 587604
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(cc(c2cncnc2)ccc1O)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1cc(ccc1O)c1cncnc1
• InChI: InChI=1S/C21H21FN4O/c22-19-2-4-20(5-3-19)26-9-7-25(8-10-26)14-17-11-16(1-6-21(17)27)18-12-23-15-24-13-18/h1-6,11-13,15,27H,7-10,14H2
• InChIKey: XTFKUEYPLZYWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(pyrimidin-5-yl)phenol
• IUPAC传统名: 2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(pyrimidin-5-yl)phenol
• 别名: 2-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-(5-pyrimidinyl)phenol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.819354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44716483
• LogD (pH = 7.4): 2.1187172
• Log P: 2.4315448
• 摩尔折射率: 105.1471 cm^3
• 极化性: 40.478893 Å^3
• 极化表面积: 52.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.73
• 极化表面积: 52.49 Å^2