4-[(2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium iodide

• ChemBase编号: 105098
• 分子式: C21H26INO2
• 平均质量: 451.34111
• 单一同位素质量: 451.10082708
• SMILES: [I-].C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)OC1CC[N+](CC1)(C)C.[I-]
• InChI: InChI=1S/C21H26NO2.HI/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20H,13-16H2,1-2H3;1H/q+1;/p-1
• InChIKey: WWJHRSCUAQPFQO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium iodide
• IUPAC传统名: 4-[(2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium iodide
• 别名: 4-DAMP; 4-DIPHENYLACETOXY-N-METHYLPIPERIDINE METHIODIDE; 4-DAMP methiodide; 4-Diphenylacetoxy-N-methylpiperidine methiodide

登记号

• CAS号: 1952-15-4
• MDL号: MFCD00078564
• PubChem SID: 24277848; 162091997
• PubChem CID: 3014059

理论计算性质

• 摩尔折射率: 108.1689 cm^3
• 极化性: 38.011898 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.7018521
• LogD (pH = 7.4): -0.7018521
• Log P: -0.7018521

分子性质

理化性质

• 溶解度: H2O: soluble3 mg/mL
• 外观: white powder
• 熔点: 211-213°C

安全信息

• 保存条件: Room Temperature (15-30°C), Protect from light
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... CHRM3(1131), CHRM5(1133)

详细说明

MP Biomedicals - 02158793

M₃ muscarinic receptor antagonist.

Sigma Aldrich - D104

Caution
Photosensitive
Biochem/physiol Actions
Muscarinic acetylcholine receptor antagonist with selectivity for the M3 amd M5 subtypes.

参考文献

• Barlow, R.B. & Shepherd, M.K., Br. J. Pharmacol. , 89 : 837 (1986).
• Michel, A.D., et al., Eur. J. Pharmacol. , 166 : 459 (1989).