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

• ChemBase ID: 174145
• Molecular Formular: C20H22FNO3
• Molecular Mass: 343.3919832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47638392
• LogD (pH = 7.4): 2.16842
• Log P: 3.5312967
• Molar Refractivity: 93.3184 cm^3
• Polarizability: 36.331734 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 108-111°C

Safety Information

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

DETAILS

Toronto Research Chemicals - M325870

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