[(3S,4R)-1-benzyl-4-(4-fluorophenyl)(6,6-2H2)piperidin-3-yl](2H2)methyl methanesulfonate

• ChemBase编号: 161549
• 分子式: C20H24FNO3S
• 平均质量: 377.4728632
• 单一同位素质量: 377.14609285
• SMILES: C1N(C[C@H]([C@@H](C1)c1ccc(cc1)F)COS(=O)(=O)C)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCN(C[C@H]1COS(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H24FNO3S/c1-26(23,24)25-15-18-14-22(13-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(21)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20-/m0/s1
• InChIKey: ADWQMOLEYNRWBF-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4R)-1-benzyl-4-(4-fluorophenyl)(6,6-^2H₂)piperidin-3-yl](^2H₂)methyl methanesulfonate
• IUPAC传统名: [(3S,4R)-1-benzyl-4-(4-fluorophenyl)(6,6-^2H₂)piperidin-3-yl](^2H₂)methyl methanesulfonate
• 别名: (3S,4R)-4-(4-Fluorophenyl)-1-(phenylmethyl)-3-methanesulfonate-3-piperidinemethanol-d4; trans 1-Benzyl-4-(4-fluorophenyl)-3-methylsulfonatepiperidine-d4

登记号

• PubChem SID: 162255684
• PubChem CID: 46780732

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23274346
• LogD (pH = 7.4): 1.9475296
• Log P: 3.2345488
• 摩尔折射率: 100.6567 cm^3
• 极化性: 39.97373 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane
• 外观: Off-White Thick Oil

详细说明

Toronto Research Chemicals - B276652

Labelled 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)