[(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methanol

• ChemBase编号: 161552
• 分子式: C19H22FNO
• 平均质量: 299.3824832
• 单一同位素质量: 299.16854255
• SMILES: C1N(C[C@H]([C@@H](C1)c1ccc(cc1)F)CO)Cc1ccccc1
• Canonical SMILES: OC[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C19H22FNO/c20-18-8-6-16(7-9-18)19-10-11-21(13-17(19)14-22)12-15-4-2-1-3-5-15/h1-9,17,19,22H,10-14H2/t17-,19-/m0/s1
• InChIKey: AELJBFRPEBTCSA-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methanol
• 别名: (3S,4R)-4-(4-Fluorophenyl)-1-(phenylmethyl)-3-piperidinemethanol; (-)-(3S,4R)-4-(4-Fluorophenyl)-1-(phenylmethyl)-3-piperidinemethanol; (-)-trans-1-Benzyl-4-(4-fluorophenyl)-3-hydroxymethylpiperidine; trans 1-Benzyl-4-(4-fluorophenyl)-3-piperidinemethanol

登记号

• CAS号: 201855-60-9
• PubChem SID: 162255687
• PubChem CID: 10881101

理论计算性质

• Acid pKa: 15.411448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.023285532
• LogD (pH = 7.4): 1.5327021
• Log P: 3.2983847
• 摩尔折射率: 87.9042 cm^3
• 极化性: 33.8017 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Colorless Thick Oil

详细说明

Toronto Research Chemicals - B276670

Paroxetine intermediate.

参考文献

• Oefner, C., et al.: Chem. Biol., 6, 127 (1999)
• Bower, J., et al.: Org. Biomol. Chem., 4, 1868 (2006)