2-[(3R,4S)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 128724
• Molecular Formular: C27H25F2NO4
• Molecular Mass: 465.4885064
• Monoisotopic Mass: 465.17516473
• SMILES: Fc1ccc(cc1)C(=O)CN1CC[C@H](c2ccc(F)cc2)[C@H](C1)COc1ccc2OCOc2c1
• Canonical SMILES: Fc1ccc(cc1)[C@H]1CCN(C[C@@H]1COc1ccc2c(c1)OCO2)CC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1
• InChIKey: FAHGZANUNVVDFL-HYBUGGRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-[(3R,4S)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone
• Synonyms: Omiloxetine

Database IDs

• CAS Number: 176894-09-0
• PubChem SID: 162223030
• PubChem CID: 3047803
• Chemspider ID: 2310120
• Wikipedia Title: Omiloxetine

CALCULATED PROPERTIES

• Acid pKa: 17.09193
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.679834
• LogD (pH = 7.4): 4.826886
• Log P: 4.906221
• Molar Refractivity: 123.4365 cm^3
• Polarizability: 47.501453 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true