2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

• ChemBase编号: 519105
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OCC(CNC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C25H33N3O3/c1-25(2,18-29)17-27-23(30)15-22-24(31)26-13-14-28(22)16-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-22,29H,13-18H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: OBEWGYRUFXGAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.311684
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.14432126
• LogD (pH = 7.4): 1.7708658
• Log P: 2.110491
• 摩尔折射率: 121.922 cm^3
• 极化性: 47.61793 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.44
• LOG S: -2.11
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 9