2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium methyl sulfate

• ChemBase编号: 87780
• 分子式: C23H31NO7S
• 平均质量: 465.55974
• 单一同位素质量: 465.18212334
• SMILES: O(C(=O)C(c1ccccc1)(c1ccccc1)O)CC1[N+](CCCC1)(C)C.S(=O)(=O)(OC)[O-]
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OCC1CCCC[N+]1(C)C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C22H28NO3.CH4O4S/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-5-6(2,3)4/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: AXKJGGRSAVLXTE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium methyl sulfate
• IUPAC传统名: bevonium monomethyl sulfate
• 别名: Bevonium methyl sulphate; 2-({[Hydroxy(diphenyl)acetyl]oxy}methyl)-N,N-dimethylpiperidinium methyl sulphate

登记号

• CAS号: 5205-82-3
• MDL号: MFCD00133142
• PubChem SID: 162074820
• PubChem CID: 31799

理论计算性质

• Acid pKa: 11.048709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.53009444
• LogD (pH = 7.4): -0.5282702
• Log P: -0.53011775
• 摩尔折射率: 113.9961 cm^3
• 极化性: 40.447376 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 134-135°C

安全信息

• 保存注意事项: Irritant/Hygroscopic/Store under Argon/Store at -20°C

详细说明

Apollo Scientific Ltd - OR3501T

An anticholinergic, antispasmodic and bronchodilator.