(2R,3R)-1-ethyl-6-oxo-2-phenylpiperidine-3-carboxylic acid

• ChemBase编号: 18589
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: N1([C@H]([C@H](C(=O)O)CCC1=O)c1ccccc1)CC
• Canonical SMILES: CCN1C(=O)CC[C@H]([C@@H]1c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H17NO3/c1-2-15-12(16)9-8-11(14(17)18)13(15)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,17,18)/t11-,13+/m1/s1
• InChIKey: FXOKZDRRFCNBDA-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1-ethyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
• IUPAC传统名: (2R,3R)-1-ethyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
• 别名: (2R,3R)-1-Ethyl-6-oxo-2-phenyl-piperidine-3-carboxylic acid; (2R,3R)-1-ethyl-6-oxo-2-phenylpiperidine-3-carboxylic acid

登记号

• MDL号: MFCD08146644
• PubChem SID: 160981896
• PubChem CID: 16762500

理论计算性质

• Acid pKa: 4.453412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52581286
• LogD (pH = 7.4): -1.2379311
• Log P: 1.6083355
• 摩尔折射率: 66.8729 cm^3
• 极化性: 26.059134 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 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