2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-yl)acetamide

• ChemBase编号: 610863
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCOCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC1CCOCC1)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O3/c29-24(27-21-11-15-31-16-12-21)17-23-25(30)26-13-14-28(23)18-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21-23H,11-18H2,(H,26,30)(H,27,29)
• InChIKey: DQNPLZSZNPDYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.312361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1863744
• LogD (pH = 7.4): 1.4177542
• Log P: 1.7301443
• 摩尔折射率: 120.4805 cm^3
• 极化性: 46.96107 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -1.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7