4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(2H3)methyl-2,2-diphenylbutanamide

• ChemBase编号: 166470
• 分子式: C28H31ClN2O2
• 平均质量: 463.01094
• 单一同位素质量: 462.20740592
• SMILES: c1c(ccc(c1)C1(CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C(=O)NC)O)Cl
• Canonical SMILES: CNC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)
• InChIKey: ZMOPTLXEYOVARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(^2H₃)methyl-2,2-diphenylbutanamide
• IUPAC传统名: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(^2H₃)methyl-2,2-diphenylbutanamide
• 别名: 4-(4-Chlorophenyl)-4-hydroxy-N-(methyl-d3)-α,α-diphenyl-1-piperidinebutanamide; R 20905-d3; N-Desmethyl Loperamide-d3

登记号

• CAS号: 1189488-17-2
• PubChem SID: 162260603
• PubChem CID: 46781171

理论计算性质

• Acid pKa: 13.956883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1843525
• LogD (pH = 7.4): 2.530363
• Log P: 4.547515
• 摩尔折射率: 134.4223 cm^3
• 极化性: 52.41886 Å^3
• 极化表面积: 52.57 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

• 溶解度: DMSO
• 外观: Off-White Solid
• 熔点: 220-222°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D291842

A labelled metabolite of Loperamide; a new and improved PET radiotracer for imaging P-gp function.

参考文献

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• Sai, Y., et al.: Xenobiotica, 30, 327 (1994)
• Eneroth, A., et al.: Eur. J. Pharm. Sci., 12, 205 (1994)
• Kim, K., et al.: Drug Metab. Dispos., 31, 1090 (1994)