(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine

• ChemBase编号: 174145
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: C1CN(C[C@H]([C@@H]1c1ccc(cc1)F)COc1ccc2c(c1)OCO2)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)COc1ccc2c(c1)OCO2)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1
• InChIKey: MOJZPKOBKCXNKG-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine
• IUPAC传统名: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine
• 别名: (-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)-1-methylpiperidine; (3S,4R)-N-Methylparoxetine; Paroxetine Related Compound F; N-Methyl Paroxetine

登记号

• CAS号: 110429-36-2
• PubChem SID: 164230055
• PubChem CID: 10947895

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47638392
• LogD (pH = 7.4): 2.16842
• Log P: 3.5312967
• 摩尔折射率: 93.3184 cm^3
• 极化性: 36.331734 Å^3
• 极化表面积: 30.93 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: Chloroform
• 外观: Off-White Solid
• 熔点: 108-111°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M325870

A drug impurity of Paroxetin, a selective serotonin reuptake inhibitor.