ethyl 1-{2-[4-(2-methylpropyl)phenyl]propanoyl}piperidine-4-carboxylate

• ChemBase编号: 86280
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: N1(C(=O)C(c2ccc(cc2)CC(C)C)C)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C21H31NO3/c1-5-25-21(24)19-10-12-22(13-11-19)20(23)16(4)18-8-6-17(7-9-18)14-15(2)3/h6-9,15-16,19H,5,10-14H2,1-4H3
• InChIKey: MEEFWJPABIASNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[4-(2-methylpropyl)phenyl]propanoyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{2-[4-(2-methylpropyl)phenyl]propanoyl}piperidine-4-carboxylate
• 别名: ethyl 1-[2-(4-isobutylphenyl)propanoyl]piperidine-4-carboxylate

登记号

• MDL号: MFCD01571176
• PubChem SID: 162073396
• PubChem CID: 2798339

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.05978
• LogD (pH = 7.4): 4.0597806
• Log P: 4.0597806
• 摩尔折射率: 100.2471 cm^3
• 极化性: 39.114433 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true