[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanol

• ChemBase编号: 166031
• 分子式: C12H16FNO
• 平均质量: 209.2599432
• 单一同位素质量: 209.12159236
• SMILES: C1NC[C@H]([C@@H](C1)c1ccc(cc1)F)CO
• Canonical SMILES: OC[C@@H]1CNCC[C@H]1c1ccc(cc1)F
• InChI: InChI=1S/C12H16FNO/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15/h1-4,10,12,14-15H,5-8H2/t10-,12-/m0/s1
• InChIKey: IBOPBHBOBJYXTD-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanol
• 别名: (3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanol Hydrochloride; (3S-trans)-4-(4-Fluorophenyl)-3-piperidinemethanol Hydrochloride; (3S,4R)-(-)-4-(4-Fluorophenyl)-3-piperidinemethanol Hydrochloride; (3S,4R)-4-(4-Fluorophenyl)piperidine-3-methanol Hydrochloride; N-Desmethyl Paroxol Hydrochloride; ((3S,4R)-4-(4-Fluorophenyl)piperidin-3-yl)methanol

登记号

• CAS号: 220548-73-2; 125224-43-3
• PubChem SID: 162260164
• PubChem CID: 9855829

理论计算性质

• Acid pKa: 15.4119215
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.0033772
• LogD (pH = 7.4): -1.0429853
• Log P: 1.1908636
• 摩尔折射率: 57.9969 cm^3
• 极化性: 22.370007 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 235-237°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - D282180

N-Desmethyl Paroxol is a metabolite of Paroxetine (P205750), also an intermediate for the production of the antidepressant Paroxetine.

参考文献

• Sugi, K., et al.: Chem. Pharm. Bull., 48, 529 (2000)
• Flores, J., et al.: Electrophor., 25, 1394 (2000)