(3R,4S)-3-(4-methoxyphenoxymethyl)-1-methyl-4-phenylpiperidine

• ChemBase ID: 127394
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: O(c1ccc(OC)cc1)C[C@@H]1[C@@H](c2ccccc2)CCN(C)C1
• Canonical SMILES: COc1ccc(cc1)OC[C@H]1CN(C)CC[C@@H]1c1ccccc1
• InChI: InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3/t17-,20-/m1/s1
• InChIKey: OJSFTALXCYKKFQ-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3-(4-methoxyphenoxymethyl)-1-methyl-4-phenylpiperidine
• IUPAC Traditional name: femoxetine
• Synonyms: Femoxetine

Database IDs

• CAS Number: 59859-58-4
• PubChem SID: 162221715
• PubChem CID: 3012003
• CHEMBL: 94739
• Chemspider ID: 2280941
• Unique Ingredient Identifier: 8Y719ZLX8C
• Wikipedia Title: Femoxetine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4482327
• LogD (pH = 7.4): 2.0765855
• Log P: 3.6076899
• Molar Refractivity: 93.7983 cm^3
• Polarizability: 36.754704 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Half Life: 7-27 hours
• Legal Status: Uncontrolled