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

• ChemBase编号: 626688
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-22-20(25)14-19-21(26)23-12-13-24(19)15-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: CUPWVTVBBDVLBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2517407
• LogD (pH = 7.4): 1.397588
• Log P: 1.7689582
• 摩尔折射率: 102.005 cm^3
• 极化性: 39.634098 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.71
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6