tert-butyl 4-(N-phenylprop-2-enamido)piperidine-1-carboxylate

• ChemBase编号: 163516
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1C(CCN(C1)C(=O)OC(C)(C)C)N(c1ccccc1)C(=O)C=C
• Canonical SMILES: C=CC(=O)N(c1ccccc1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-5-17(22)21(15-9-7-6-8-10-15)16-11-13-20(14-12-16)18(23)24-19(2,3)4/h5-10,16H,1,11-14H2,2-4H3
• InChIKey: GXZZEICGWPHIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(N-phenylprop-2-enamido)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(N-phenylprop-2-enamido)piperidine-1-carboxylate
• 别名: 4-(aArylanilido)-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 1-(tert-Butyloxycarbonyl)-4-(acrylanilido)piperidine; N-tert-Butoxycarbonyl-4-(acrylanilido)piperidine

登记号

• PubChem SID: 162257651
• PubChem CID: 71314466

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7582657
• LogD (pH = 7.4): 2.7582664
• Log P: 2.7582664
• 摩尔折射率: 93.8361 cm^3
• 极化性: 36.3946 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 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: White Solid

详细说明

Toronto Research Chemicals - B806945

Intermediate in the preparation of Fentanyl derivatives.