[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl methanesulfonate

• ChemBase ID: 176168
• Molecular Formular: C14H20FNO3S
• Molecular Mass: 301.3769032
• Monoisotopic Mass: 301.11479273
• SMILES: c1(ccc(cc1)[C@@H]1CCN(C[C@H]1COS(=O)(=O)C)C)F
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)COS(=O)(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C14H20FNO3S/c1-16-8-7-14(11-3-5-13(15)6-4-11)12(9-16)10-19-20(2,17)18/h3-6,12,14H,7-10H2,1-2H3/t12-,14-/m0/s1
• InChIKey: HAEFSUMMZPPOJC-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl methanesulfonate
• IUPAC Traditional name: [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl methanesulfonate
• Synonyms: (3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol Methanesulfonate; Paroxol Methanesulfonate

Database IDs

• CAS Number: 608521-21-7
• PubChem SID: 164232078
• PubChem CID: 57734023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.245462
• LogD (pH = 7.4): 0.52342546
• Log P: 1.5100758
• Molar Refractivity: 76.0441 cm^3
• Polarizability: 30.42473 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - P205810

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