1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-[(1E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione

• ChemBase编号: 216442
• 分子式: C28H28N2O2
• 平均质量: 424.53412
• 单一同位素质量: 424.21507815
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)C)/C(=C/c1ccccc1)/C)c1c(cccc1C)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)CN(C(=O)C1/C(=C/c1ccccc1)/C)c1c(C)cccc1C
• InChI: InChI=1S/C28H28N2O2/c1-19-13-15-24(16-14-19)30-25(31)18-29(26-20(2)9-8-10-21(26)3)28(32)27(30)22(4)17-23-11-6-5-7-12-23/h5-17,27H,18H2,1-4H3/b22-17+
• InChIKey: UWNGXVXHVFDYTQ-OQKWZONESA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-[(1E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione
• IUPAC传统名: 1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-[(1E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione

登记号

• PubChem SID: 164272352
• PubChem CID: 16406778

理论计算性质

• Acid pKa: 9.445702
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8826237
• LogD (pH = 7.4): 5.878784
• Log P: 5.8826733
• 摩尔折射率: 129.0377 cm^3
• 极化性: 49.227787 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds