1-[2-benzyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]pentane-1,4-dione

• ChemBase编号: 317817
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(CN(C(=O)C1)c1ccc(cc1)C)Cc1ccccc1)C(=O)CCC(=O)C
• Canonical SMILES: CC(=O)CCC(=O)N1CC(=O)N(CC1Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C23H26N2O3/c1-17-8-11-20(12-9-17)24-15-21(14-19-6-4-3-5-7-19)25(16-23(24)28)22(27)13-10-18(2)26/h3-9,11-12,21H,10,13-16H2,1-2H3
• InChIKey: SZHWBSBVXOQOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-benzyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]pentane-1,4-dione
• IUPAC传统名: 1-[2-benzyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]pentane-1,4-dione
• 别名: 5-benzyl-1-(4-methylphenyl)-4-(4-oxopentanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.293243
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.762701
• LogD (pH = 7.4): 2.7627013
• Log P: 2.7627013
• 摩尔折射率: 108.2915 cm^3
• 极化性: 41.849014 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: 3.03
• LOG S: -4.55
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6