1-[2-benzyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propane-1,2-dione

• ChemBase编号: 760289
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)C(=O)C)C(CN(C(=O)C1)c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)C(=O)C
• InChI: InChI=1S/C21H22N2O3/c1-15-8-10-18(11-9-15)22-13-19(12-17-6-4-3-5-7-17)23(14-20(22)25)21(26)16(2)24/h3-11,19H,12-14H2,1-2H3
• InChIKey: NQGYFJUJMFIDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-benzyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propane-1,2-dione
• IUPAC传统名: 1-[2-benzyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propane-1,2-dione
• 别名: 5-benzyl-1-(4-methylphenyl)-4-pyruvoyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279005
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8974326
• LogD (pH = 7.4): 2.8974326
• Log P: 2.8974326
• 摩尔折射率: 99.1931 cm^3
• 极化性: 38.16609 Å^3
• 极化表面积: 57.69 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: 1.98
• LOG S: -3.45
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4