4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 579204
• 分子式: C19H22FN5O3
• 平均质量: 387.4080832
• 单一同位素质量: 387.17066781
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H22FN5O3/c20-14-3-1-2-4-16(14)24-9-7-23(8-10-24)12-18-22-15(13-28-18)19(27)25-6-5-21-17(26)11-25/h1-4,13H,5-12H2,(H,21,26)
• InChIKey: VXOYWYWLPBIKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• 别名: 4-[(2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.920225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.026584974
• LogD (pH = 7.4): 0.21466355
• Log P: 0.21767671
• 摩尔折射率: 100.7364 cm^3
• 极化性: 37.517048 Å^3
• 极化表面积: 81.92 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: 1
• Log P: 0.12
• LOG S: -0.84
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 4