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

• ChemBase编号: 508769
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C24H31N3O3/c1-24(2,17-28)26-22(29)15-21-23(30)25-13-14-27(21)16-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-21,28H,13-17H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: KBQAMEQDMHWFLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211541
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.095406756
• LogD (pH = 7.4): 1.4870008
• Log P: 1.7760079
• 摩尔折射率: 117.3543 cm^3
• 极化性: 45.77547 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.08
• LOG S: -2.22
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8