ethyl 4-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]benzoate

• ChemBase编号: 168324
• 分子式: C13H18N2O2
• 平均质量: 234.29422
• 单一同位素质量: 234.13682783
• SMILES: c1c(ccc(c1)N1CCNCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C13H18N2O2/c1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3
• InChIKey: OQEHTFFLOHTFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]benzoate
• IUPAC传统名: ethyl 4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]benzoate
• 别名: 4-(1-Piperazinyl)benzoic Acid Ethyl Ester-d8; Ethyl 4-Piperazinobenzoate-d8; N-(4-Ethoxycarbonylphenyl)piperazine-d8; 1-(4-Ethoxycarbonylphenyl)piperazine-d8

登记号

• PubChem SID: 162262456
• PubChem CID: 71316509

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0832722
• LogD (pH = 7.4): 0.45374364
• Log P: 1.9056462
• 摩尔折射率: 68.0159 cm^3
• 极化性: 25.89074 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - E891612

Intermediate in the production of labelled ABT 737

参考文献

• Kubota, D., et al.: Bioorg. Med. Chem., 14, 2089 (2006)
• Park, C., et al.: J. Med. Chem., 51, 6902 (2006)