ethyl 1-(4-chloro-3-nitrobenzoyl)piperidine-4-carboxylate

• ChemBase编号: 81493
• 分子式: C15H17ClN2O5
• 平均质量: 340.75888
• 单一同位素质量: 340.08259933
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)N1CCC(C(=O)OCC)CC1)Cl)[O-]
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C15H17ClN2O5/c1-2-23-15(20)10-5-7-17(8-6-10)14(19)11-3-4-12(16)13(9-11)18(21)22/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: GHNWRIUGIUCKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-chloro-3-nitrobenzoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(4-chloro-3-nitrobenzoyl)piperidine-4-carboxylate
• 别名: ethyl 1-(4-chloro-3-nitrobenzoyl)piperidine-4-carboxylate

登记号

• MDL号: MFCD00121844
• PubChem SID: 162068612
• PubChem CID: 736595

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.391079
• LogD (pH = 7.4): 2.3910797
• Log P: 2.3910797
• 摩尔折射率: 84.9589 cm^3
• 极化性: 31.861263 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true