2-(diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

• ChemBase编号: 179873
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(C(=O)OCCN(CC)CC)(c1ccccc1)(C1CCCCC1)O
• Canonical SMILES: CCN(CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC
• InChI: InChI=1S/C20H31NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18,23H,3-4,6,9-10,13-16H2,1-2H3
• InChIKey: YXUBHIRQBSIPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• IUPAC传统名: 2-(diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• 别名: Demethyloxyphenonium

登记号

• CAS号: 631-00-5
• PubChem SID: 164235783
• PubChem CID: 201050

理论计算性质

• Acid pKa: 11.537268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.783875
• LogD (pH = 7.4): 2.3954444
• Log P: 3.9642313
• 摩尔折射率: 96.6989 cm^3
• 极化性: 38.287045 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Nicotinic and selective muscarinic M 1 -receptor antagonist; Parasympatholytic

产品相关信息

• 应用领域: Spasmolytic, anticholinergic agent; Used in combination therapies as a prophylactic against organophosphate poisoning