1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-5-phenylpentane-1,5-dione

• ChemBase编号: 572881
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CN(C(=O)CCCC(=O)c2ccccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-17-10-12-19(13-11-17)24-15-14-23(16-22(24)27)21(26)9-5-8-20(25)18-6-3-2-4-7-18/h2-4,6-7,10-13H,5,8-9,14-16H2,1H3
• InChIKey: ZPUKBWWGHHEWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-5-phenylpentane-1,5-dione
• 别名: 1-(4-methylphenyl)-4-(5-oxo-5-phenylpentanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.245002
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.558982
• LogD (pH = 7.4): 2.558982
• Log P: 2.558982
• 摩尔折射率: 104.1207 cm^3
• 极化性: 39.98756 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: 2.84
• LOG S: -4.28
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6