1-(3-carbamoyl-3,3-diphenylpropyl)-1-methylpiperidin-1-ium bromide

• ChemBase编号: 168911
• 分子式: C22H29BrN2O
• 平均质量: 417.38246
• 单一同位素质量: 416.14632556
• SMILES: C1CCC[N+](C1)(CCC(C(=O)N)(c1ccccc1)c1ccccc1)C.[Br-]
• Canonical SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)CC[N+]1(C)CCCCC1.[Br-]
• InChI: InChI=1S/C22H28N2O.BrH/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25);1H
• InChIKey: PMAHPMMCPXYARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoyl-3,3-diphenylpropyl)-1-methylpiperidin-1-ium bromide
• IUPAC传统名: 1-(3-carbamoyl-3,3-diphenylpropyl)-1-methylpiperidin-1-ium bromide
• 别名: 1-(4-Amino-4-oxo-3,3-diphenylbutyl)-1-methylpiperidinium Bromide; 1-(3-Carbamoyl-3,3-diphenylpropyl)-1-methylpiperidinium Bromide; 2,2-Diphenyl-2-(2-piperidinoethyl)acetamide Methyl Bromide; Hoechst 12494; Resantin; U 0385; Fenpiverinium Bromide

登记号

• CAS号: 125-60-0
• PubChem SID: 162263043
• PubChem CID: 71489

理论计算性质

• Acid pKa: 16.188322
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.5584778
• LogD (pH = 7.4): -0.55847615
• Log P: -0.5584779
• 摩尔折射率: 114.5499 cm^3
• 极化性: 40.313393 Å^3
• 极化表面积: 43.09 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: Methanol; Water
• 外观: White Solid
• 熔点: 213-217°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - F249000

Anticholinergic. Antispasmodic.

参考文献

• Lundstam, S., et al.: Lancet, 1, 1096 (1982)
• Thompson, J., et al.: Br. Med. J., 299, 1140 (1982)
• Marthak, K., et al.: Curr. Med. Res. Opi., 12, 366 (1982)
• Panderi, I., et al.: J. Pharm. Biomed. Anal., 12, 151 (1982)