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

• ChemBase编号: 165580
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1CC[C@H]([C@@H](C1)COc1ccc2c(c1)OCO2)c1ccccc1
• Canonical SMILES: N1CC[C@H]([C@@H](C1)COc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-2-4-14(5-3-1)17-8-9-20-11-15(17)12-21-16-6-7-18-19(10-16)23-13-22-18/h1-7,10,15,17,20H,8-9,11-13H2/t15-,17-/m0/s1
• InChIKey: VUYNWBMXOQBJAI-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-phenylpiperidine
• IUPAC传统名: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-phenylpiperidine
• 别名: 3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-phenyl-piperidine Hydrochloride, Paroxetine Related Compound B; Defluoro Paroxetine, Hydrochloride

登记号

• PubChem SID: 162259713
• PubChem CID: 3038120

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19776566
• LogD (pH = 7.4): 0.68646497
• Log P: 3.0055468
• 摩尔折射率: 87.8073 cm^3
• 极化性: 34.83203 Å^3
• 极化表面积: 39.72 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; Dichloromethane; Methanol
• 外观: Off-White to Light Tan Solid
• 熔点: 103-105°C

安全信息

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

详细说明

Toronto Research Chemicals - D229035

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