4-(2-fluoro-2-phenylacetyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 764145
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: N1(C(=O)CN(C(=O)C(c2ccccc2)F)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C(c1ccccc1)F)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H19FN2O2/c1-14-7-5-6-10-16(14)22-12-11-21(13-17(22)23)19(24)18(20)15-8-3-2-4-9-15/h2-10,18H,11-13H2,1H3
• InChIKey: JTRMQOPEPWEXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-2-phenylacetyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-fluoro-2-phenylacetyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[fluoro(phenyl)acetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297446
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5455847
• LogD (pH = 7.4): 2.5455847
• Log P: 2.5455847
• 摩尔折射率: 89.1773 cm^3
• 极化性: 34.099033 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3