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

• ChemBase ID: 165580
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-phenylpiperidine
• IUPAC Traditional name: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-phenylpiperidine
• Synonyms: 3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-phenyl-piperidine Hydrochloride, Paroxetine Related Compound B; Defluoro Paroxetine, Hydrochloride

Database IDs

• PubChem SID: 162259713
• PubChem CID: 3038120

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19776566
• LogD (pH = 7.4): 0.68646497
• Log P: 3.0055468
• Molar Refractivity: 87.8073 cm^3
• Polarizability: 34.83203 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White to Light Tan Solid
• Melting Point: 103-105°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D229035

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