N-[(2S)-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)propan-2-yl]acetamide

• ChemBase编号: 519555
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)[C@@H](NC(=O)C)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C15H19N3O3/c1-11(16-12(2)19)15(21)17-8-9-18(14(20)10-17)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3,(H,16,19)/t11-/m0/s1
• InChIKey: ZXLATWOERXYGKY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)propan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)propan-2-yl]acetamide
• 别名: N-[(1S)-1-methyl-2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.702638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5146289
• LogD (pH = 7.4): -0.5146308
• Log P: -0.5146289
• 摩尔折射率: 77.0655 cm^3
• 极化性: 29.817652 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.82
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3