1-[1-(2-benzylphenoxy)propan-2-yl]piperidine; phosphoperoxol

• ChemBase编号: 161193
• 分子式: C21H28NO5P
• 平均质量: 405.424481
• 单一同位素质量: 405.17050963
• SMILES: C1CCCN(C1)C(COc1ccccc1Cc1ccccc1)C.P(=O)(=O)OO
• Canonical SMILES: CC(N1CCCCC1)COc1ccccc1Cc1ccccc1.OOP(=O)=O
• InChI: InChI=1S/C21H27NO.HO4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-4-5(2)3/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;1H
• InChIKey: YKAVYZRJABXJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine; phosphoperoxol
• IUPAC传统名: cofrel; phosphoperoxol
• 别名: 1-[1-Methyl-2-[2-(phenylmethyl)phenoxy]ethyl]piperidine Phosphate; 1-[1-Methyl-2-[(α-phenyl-o-tolyl)oxy]ethyl]piperidine Phosphate; 1-(2-Benzylphenoxy)-2-piperidinopropane Phosphate; 1-[2-(2-Benzylphenoxy)-1-methylethyl]piperidine Monophosphate; ASA 158-5; Blascorid; Pirexyl; Benproperine Phosphate

登记号

• CAS号: 19428-14-9
• PubChem SID: 162255328
• PubChem CID: 71313658

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9669341
• LogD (pH = 7.4): 3.535496
• Log P: 5.192954
• 摩尔折射率: 96.8383 cm^3
• 极化性: 37.963963 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 148-150°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B161500

An antitussive.

参考文献

• Yamatsu, et al.: Jpn. J. Pharmacol., 17, 538 (1967)
• Tellini, N., et al.: Boll. Chim. Farm., 109, 476 (1967)