methyl 1-benzyl-4-oxopiperidine-3-carboxylate

• ChemBase编号: 161575
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: C1CN(CC(C1=O)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CN(CCC1=O)Cc1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
• InChIKey: PHTILULPLFUXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-4-oxopiperidine-3-carboxylate
• IUPAC传统名: methyl 1-benzyl-4-oxopiperidine-3-carboxylate
• 别名: 4-Oxo-1-(phenylmethyl)-3-piperidinecarboxylic Acid Methyl Ester; 1-Benzyl-4-oxo-nipecotic Acid Methyl Ester; 1-Benzyl-4-oxopiperidine-3-carboxylic Acid Methyl Ester; Methyl 1-Benzyl-4-oxo-3-piperidinecarboxylate; 1-Benzyl-3-(methoxycarbonyl)-4-piperidone

登记号

• CAS号: 57611-47-9
• PubChem SID: 162255710
• PubChem CID: 107480

理论计算性质

• Acid pKa: 11.005441
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1916758
• LogD (pH = 7.4): 1.9813364
• Log P: 1.7781788
• 摩尔折射率: 68.1369 cm^3
• 极化性: 26.694532 Å^3
• 极化表面积: 46.61 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: Dichloromethane
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - B285510

Intermediate in the production of fentanyl analogs

参考文献

• Dumaitre, B., et al.: J. Med. Chem., 39, 1635 (1996)