[(3R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol

• ChemBase编号: 176167
• 分子式: C13H18FNO
• 平均质量: 223.2865232
• 单一同位素质量: 223.13724242
• SMILES: c1(ccc(cc1)C1CCN(C[C@@H]1CO)C)F
• Canonical SMILES: OC[C@H]1CN(C)CCC1c1ccc(cc1)F
• InChI: InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13?/m1/s1
• InChIKey: CXRHUYYZISIIMT-JTDNENJMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
• IUPAC传统名: [(3R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
• 别名: (3R,4S)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine; ent-Paroxol; (3R,4S)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol; (+)-Paroxol; (+)-trans-4-(4'-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine

登记号

• CAS号: 389573-45-9
• PubChem SID: 164232077
• PubChem CID: 71751433

理论计算性质

• Acid pKa: 15.411481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.554997
• LogD (pH = 7.4): 0.09511533
• Log P: 1.5739115
• 摩尔折射率: 63.2916 cm^3
• 极化性: 24.208626 Å^3
• 极化表面积: 23.47 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: Chloroform; DMSO; Methanol
• 外观: White Solid
• 熔点: 98-100°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P205805

An intermediate in the synthesis of Paroxetine (P205750), a selective serotonin reuptake inhibitor.

参考文献

• Dechant, K., et al.: Drugs, 41, 225 (1991)