5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol

• ChemBase编号: 169243
• 分子式: C19H22FNO3
• 平均质量: 331.3812832
• 单一同位素质量: 331.15837179
• SMILES: C1C[C@H]([C@@H](CN1)COc1cc(c(cc1)OC)O)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1O)OC[C@@H]1CNCC[C@H]1c1ccc(cc1)F
• InChI: InChI=1S/C19H22FNO3/c1-23-19-7-6-16(10-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3/t14-,17-/m0/s1
• InChIKey: HEJVUVGUVCOISV-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol
• IUPAC传统名: 5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol
• 别名: 5-[[(3S,4R)-4-(4-Fluorophenyl)-3-piperidinyl]methoxy]-2-methoxy-phenol; BRL 36583A; (-)-trans 4-(4-Fluorophenyl)-3-(3-hydroxy-4-methoxyphenoxymethyl) piperidine; (3S-trans)-5-[[4-(4-Fluorophenyl)-3-piperidinyl]methoxy]-2-methoxyphenol(Paroxetine Metabolite)

登记号

• CAS号: 112058-89-6
• PubChem SID: 162263375
• PubChem CID: 46781621

理论计算性质

• LogD (pH = 5.5): -0.13748653
• LogD (pH = 7.4): 0.7641443
• Log P: 2.5250454
• 摩尔折射率: 90.7009 cm^3
• 极化性: 35.14931 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.130816
• 质子受体: 4
• 质子供体: 2

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Pale Beige Solid
• 熔点: 71-73°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F595800

A metabolite of Paroxetine.

参考文献

• Plenge, P., et al.: J. Pharm. Pharmacol., 39, 877 (1987)