2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine

• ChemBase编号: 679116
• 分子式: C17H19FN4
• 平均质量: 298.3579632
• 单一同位素质量: 298.15937485
• SMILES: c1(N2CCN(Cc3cc(C=C)ccc3)CC2)ncc(cn1)F
• Canonical SMILES: C=Cc1cccc(c1)CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C17H19FN4/c1-2-14-4-3-5-15(10-14)13-21-6-8-22(9-7-21)17-19-11-16(18)12-20-17/h2-5,10-12H,1,6-9,13H2
• InChIKey: SIETVICXLZHEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine
• IUPAC传统名: 2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine
• 别名: 5-fluoro-2-[4-(3-vinylbenzyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3638227
• LogD (pH = 7.4): 2.9713318
• Log P: 3.2875621
• 摩尔折射率: 87.6623 cm^3
• 极化性: 32.440582 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.5
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4