5-oxo-5-{3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl}pentanoic acid

• ChemBase编号: 21683
• 分子式: C20H26N2O6
• 平均质量: 390.43024
• 单一同位素质量: 390.17908656
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCCCc1ccccc1)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1
• InChI: InChI=1S/C20H26N2O6/c23-17(9-4-10-18(24)25)22-12-11-21-20(27)16(22)14-19(26)28-13-5-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,21,27)(H,24,25)
• InChIKey: VXCQIBZUZZUOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-5-{3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl}pentanoic acid
• IUPAC传统名: 5-oxo-5-{3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl}pentanoic acid
• 别名: 5-Oxo-5-{3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]-1-piperazinyl}pentanoic acid

登记号

• MDL号: MFCD05881347
• PubChem SID: 160984990
• PubChem CID: 4778961

理论计算性质

• Acid pKa: 4.000939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5683501
• LogD (pH = 7.4): -2.2182984
• Log P: 0.9402364
• 摩尔折射率: 99.8551 cm^3
• 极化性: 39.161522 Å^3
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false