1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione

• ChemBase编号: 466119
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-16-8-11-19(12-9-16)24-14-17(2)23(15-21(24)26)22(27)20(25)13-10-18-6-4-3-5-7-18/h3-9,11-12,17H,10,13-15H2,1-2H3
• InChIKey: GRLLXXPDPAIPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione
• IUPAC传统名: 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione
• 别名: 5-methyl-1-(4-methylphenyl)-4-(2-oxo-4-phenylbutanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279961
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5200148
• LogD (pH = 7.4): 3.5200148
• Log P: 3.5200148
• 摩尔折射率: 103.897 cm^3
• 极化性: 40.007484 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5