4-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-1-phenylpiperazine-2-carboxylic acid

• ChemBase编号: 364214
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(N(CC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCN(C(C1)C(=O)O)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H18N4O5/c21-13-8-17-16(25)20(13)10-14(22)18-6-7-19(12(9-18)15(23)24)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,25)(H,23,24)
• InChIKey: NAKAACKQCJGPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-1-phenylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-1-phenylpiperazine-2-carboxylic acid
• 别名: 4-[(2,5-dioxo-1-imidazolidinyl)acetyl]-1-phenyl-2-piperazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9265537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2600918
• LogD (pH = 7.4): -3.8796601
• Log P: -0.6799722
• 摩尔折射率: 86.0215 cm^3
• 极化性: 32.731174 Å^3
• 极化表面积: 110.26 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: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.21
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 4