4-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol

• ChemBase ID: 169234
• Molecular Formular: C19H22FNO3
• Molecular Mass: 331.3812832
• Monoisotopic Mass: 331.15837179
• SMILES: N1CC[C@H]([C@@H](C1)COc1ccc(c(c1)OC)O)c1ccc(cc1)F
• Canonical SMILES: COc1cc(OC[C@@H]2CNCC[C@H]2c2ccc(cc2)F)ccc1O
• InChI: InChI=1S/C19H22FNO3/c1-23-19-10-16(6-7-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3/t14-,17-/m0/s1
• InChIKey: DTXXMQRFTUCBHG-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol
• IUPAC Traditional name: 4-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol
• Synonyms: 4-[[(3S,4R)-4-(4-Fluorophenyl)-3-piperidinyl]methoxy]-2-methoxy-phenol; BRL 36610A; (-)-trans-4-[4-(4'-Fluorophenyl)-3-piperidinylmethoxy]-2-methoxyphenol(Paroxetine metabolite)

Database IDs

• CAS Number: 112058-90-9
• PubChem SID: 162263366
• PubChem CID: 163876

CALCULATED PROPERTIES

• Acid pKa: 10.472834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13912895
• LogD (pH = 7.4): 0.748472
• Log P: 2.7170146
• Molar Refractivity: 90.7009 cm^3
• Polarizability: 35.149307 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Tan Solid
• Melting Point: 189-192°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F595740

A metabolite of Paroxetine.