(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-[4-(4-fluorophenyl)phenyl](2,2,6,6-2H4)piperidine hydrochloride

• ChemBase ID: 165560
• Molecular Formular: C25H25ClFNO3
• Molecular Mass: 441.9223032
• Monoisotopic Mass: 441.15069957
• SMILES: C1NC[C@H]([C@@H](C1)c1ccc(cc1)c1ccc(cc1)F)COc1ccc2c(c1)OCO2.Cl
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C25H24FNO3.ClH/c26-21-7-5-18(6-8-21)17-1-3-19(4-2-17)23-11-12-27-14-20(23)15-28-22-9-10-24-25(13-22)30-16-29-24;/h1-10,13,20,23,27H,11-12,14-16H2;1H/t20-,23-;/m0./s1
• InChIKey: LXCDAUDXYHUOFQ-WCRWPNQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-[4-(4-fluorophenyl)phenyl](2,2,6,6-^2H₄)piperidine hydrochloride
• IUPAC Traditional name: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-[4-(4-fluorophenyl)phenyl](2,2,6,6-^2H₄)piperidine hydrochloride
• Synonyms: (3R,4S)-rel-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4'-fluoro[1,1'-biphenyl]-4-yl)-piperidine-d4 Hydrochloride; rac-trans-4-Defluoro-4-(4-fluorophenyl) Paroxetine-d4 Hydrochloride

Database IDs

• PubChem SID: 162259693
• PubChem CID: 71315268

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5923421
• LogD (pH = 7.4): 2.4782455
• Log P: 4.795474
• Molar Refractivity: 113.1599 cm^3
• Polarizability: 45.42623 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D228692

rac-trans-4-Defluoro-4-(4-fluorophenyl)paroxetine is a Paroxetine (P205750) labelled related compund B.