4-[4-(diphenylmethoxy)piperidin-1-yl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one

• ChemBase编号: 170362
• 分子式: C32H39NO3
• 平均质量: 485.65696
• 单一同位素质量: 485.29299411
• SMILES: c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCC(=O)c1ccc(cc1)C(CO)(C)C
• Canonical SMILES: OCC(c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3
• InChIKey: UDZUMQUGNZBRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(diphenylmethoxy)piperidin-1-yl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one
• IUPAC传统名: 4-[4-(diphenylmethoxy)piperidin-1-yl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one
• 别名: 4-[4-(Diphenylmethoxy)-1-piperidinyl]-1-[4-(2-hydroxy-1,1-dimethylethyl)phenyl]-1-butanone; Hydroxy Ebastine

登记号

• CAS号: 210686-41-2
• PubChem SID: 164226272
• PubChem CID: 11992145

理论计算性质

• Acid pKa: 14.978137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8555155
• LogD (pH = 7.4): 4.6156087
• Log P: 5.6822505
• 摩尔折射率: 147.1557 cm^3
• 极化性: 57.41622 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Tan Solid
• 熔点: 112-115°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H918700

A metabolite of Ebastine.

参考文献

• Hashizume, T., et al.: Drug Metab. Dispos., 29, 798 (2001)
• Hashizume, T., et al.: J. Pharmacol. Exp. Ther., 300, 298 (2001)
• Matsumoto, S., et al.: Xenobiotica, 33, 615 (2001)
• Chaikin, P., et al.: Br. J. Clin. Pharmacol., 59, 346 (2001)