tert-butyl 4-[3-(benzyloxy)-N-phenylpropanamido]piperidine-1-carboxylate

• ChemBase编号: 161463
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C1CN(CCC1N(c1ccccc1)C(=O)CCOCc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ccccc1)C1CCN(CC1)C(=O)OC(C)(C)C)CCOCc1ccccc1
• InChI: InChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)27-17-14-23(15-18-27)28(22-12-8-5-9-13-22)24(29)16-19-31-20-21-10-6-4-7-11-21/h4-13,23H,14-20H2,1-3H3
• InChIKey: FGSPHXKQGVSJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[3-(benzyloxy)-N-phenylpropanamido]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[3-(benzyloxy)-N-phenylpropanamido]piperidine-1-carboxylate
• 别名: 3-Benzyloxy-N-phenyl-N-4-(N-tert-butoxycarbonylpiperidinylpropanamide); O-Benzyl-N-tert-butoxycarbonyl ω-Hydroxy Norfentanyl

登记号

• PubChem SID: 162255598
• PubChem CID: 71313791

理论计算性质

• Acid pKa: 17.846834
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7893379
• LogD (pH = 7.4): 3.7893379
• Log P: 3.7893379
• 摩尔折射率: 124.9538 cm^3
• 极化性: 48.75998 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol; Tetrahydrofuran
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - B233600

Protected Fentanyl metabolite.