ethyl 4-[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 505052
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1N(CCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O4/c1-2-28-20(27)23-12-10-22(11-13-23)18(25)14-17-19(26)21-8-9-24(17)15-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3,(H,21,26)
• InChIKey: WLIYNWYXFRGQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(1-benzyl-3-oxopiperazin-2-yl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(1-benzyl-3-oxo-2-piperazinyl)acetyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.03207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8398469
• LogD (pH = 7.4): 0.1966213
• Log P: 0.25530925
• 摩尔折射率: 104.2736 cm^3
• 极化性: 40.53021 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -1.78
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4