1-(2,6-dimethylphenyl)-4-phenyl-3-[4-(propan-2-yl)phenyl]piperazine-2,5-dione

• ChemBase编号: 216015
• 分子式: C27H28N2O2
• 平均质量: 412.52342
• 单一同位素质量: 412.21507815
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccccc1)c1ccc(cc1)C(C)C)c1c(cccc1C)C
• Canonical SMILES: O=C1CN(C(=O)C(N1c1ccccc1)c1ccc(cc1)C(C)C)c1c(C)cccc1C
• InChI: InChI=1S/C27H28N2O2/c1-18(2)21-13-15-22(16-14-21)26-27(31)28(25-19(3)9-8-10-20(25)4)17-24(30)29(26)23-11-6-5-7-12-23/h5-16,18,26H,17H2,1-4H3
• InChIKey: IKRVSKOKJJXHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylphenyl)-4-phenyl-3-[4-(propan-2-yl)phenyl]piperazine-2,5-dione
• IUPAC传统名: 1-(2,6-dimethylphenyl)-3-(4-isopropylphenyl)-4-phenylpiperazine-2,5-dione

登记号

• PubChem SID: 164271925
• PubChem CID: 16406494

理论计算性质

• Acid pKa: 12.022498
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.760984
• LogD (pH = 7.4): 5.7609735
• Log P: 5.760984
• 摩尔折射率: 123.5867 cm^3
• 极化性: 47.538555 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