1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione

• ChemBase编号: 492891
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)C(=O)C)CC(=O)N(CC1CCCC)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)C(=O)C)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-3-4-12-21-15-24(22(27)16-25(21)23(28)17(2)26)20-13-8-11-19(14-20)18-9-6-5-7-10-18/h5-11,13-14,21H,3-4,12,15-16H2,1-2H3
• InChIKey: HEGHPUQZMHVNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
• IUPAC传统名: 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
• 别名: 1-(3-biphenylyl)-5-butyl-4-pyruvoyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.274997
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7865698
• LogD (pH = 7.4): 3.7865698
• Log P: 3.7865698
• 摩尔折射率: 108.3951 cm^3
• 极化性: 43.287395 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.67
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6