N-methyl-2-[3-oxo-1-(2-oxobutanoyl)piperazin-2-yl]acetamide

• ChemBase编号: 408803
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: N1(C(=O)C(=O)CC)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)C(=O)CC
• InChI: InChI=1S/C11H17N3O4/c1-3-8(15)11(18)14-5-4-13-10(17)7(14)6-9(16)12-2/h7H,3-6H2,1-2H3,(H,12,16)(H,13,17)
• InChIKey: DBBZFPAOKAZIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(2-oxobutanoyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-(2-oxobutanoyl)piperazin-2-yl]acetamide
• 别名: N-methyl-2-[3-oxo-1-(2-oxobutanoyl)piperazin-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.910395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.526303
• LogD (pH = 7.4): -1.5263032
• Log P: -1.526303
• 摩尔折射率: 62.3149 cm^3
• 极化性: 24.111513 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -3.49
• LOG S: 0.59
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4