benzyl 4-(2-hydroxy-4-methoxybenzoyl)piperidine-1-carboxylate

• ChemBase编号: 173093
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: C1N(CCC(C1)C(=O)c1ccc(cc1O)OC)C(=O)OCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)C1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C21H23NO5/c1-26-17-7-8-18(19(23)13-17)20(24)16-9-11-22(12-10-16)21(25)27-14-15-5-3-2-4-6-15/h2-8,13,16,23H,9-12,14H2,1H3
• InChIKey: GBULKWPSVGWMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-(2-hydroxy-4-methoxybenzoyl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-(2-hydroxy-4-methoxybenzoyl)piperidine-1-carboxylate
• 别名: 4-(2-Hydroxy-4-methoxybenzoyl)-1-piperidinecarboxylic Acid Phenylmethyl Ester; 4-(2-Hydroxy-4-methoxybenzoyl)-1-piperidinecarboxylic Acid Benzyl Ester; 2-(5-Methoxy)phenol 4-(N-Benzyloxycarbonyl)piperidinyl Ketone

登记号

• CAS号: 84162-91-4
• PubChem SID: 164229003
• PubChem CID: 13076396

理论计算性质

• Acid pKa: 10.028381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7769284
• LogD (pH = 7.4): 3.7759283
• Log P: 3.776941
• 摩尔折射率: 101.1386 cm^3
• 极化性: 39.010406 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - M265310

Intermediate in the preparation of Risperidone derivatives.

参考文献

• Strupczewski, J., et al.: J. Med. Chem., 28, 761 (1985)