4-(2,2-diphenylethyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 319432
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: N1(C(CC(=O)N2CC(=O)NCC2)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O3/c29-22-17-28(14-11-25-22)23(30)15-21-24(31)26-12-13-27(21)16-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-21H,11-17H2,(H,25,29)(H,26,31)
• InChIKey: HINAATHIYIHCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-diphenylethyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(2,2-diphenylethyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2,2-diphenylethyl)-3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• LOG S: -3.05
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -0.61

JChem

• 摩尔折射率: 117.7362 cm^3
• 极化性: 45.63798 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.804079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2915516
• LogD (pH = 7.4): 0.3523809
• Log P: 0.7158261