ethyl 4-{2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 622559
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: C(C(=O)N1CCN(C(=O)OCC)CC1)C1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1N(CCNC1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H32N4O4/c1-2-30-22(29)26-15-13-25(14-16-26)20(27)17-19-21(28)23-10-12-24(19)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3,(H,23,28)
• InChIKey: JKXLYJBLRZMBLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.122464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58066237
• LogD (pH = 7.4): 0.8243287
• Log P: 0.9885391
• 摩尔折射率: 113.6296 cm^3
• 极化性: 44.12973 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.75
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6