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

• ChemBase编号: 745299
• 分子式: C22H24F3N3O2
• 平均质量: 419.4400696
• 单一同位素质量: 419.18206168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(F)(F)F)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C22H24F3N3O2/c23-22(24,25)15-27-20(29)13-19-21(30)26-11-12-28(19)14-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,26,30)(H,27,29)
• InChIKey: CQCJNOXKMQJNGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.242326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7579769
• LogD (pH = 7.4): 2.3831093
• Log P: 2.7240543
• 摩尔折射率: 107.4551 cm^3
• 极化性: 40.663418 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.99
• LOG S: -2.96
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7