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

• ChemBase ID: 806303
• Molecular Formular: C25H25ClFNO3
• Molecular Mass: 441.9223032
• Monoisotopic Mass: 441.15069957
• SMILES: Cl.[C@@H]1(CCNC[C@@H]1COc1cc2c(OCO2)cc1)c1ccc(cc1)c1ccc(cc1)F
• 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-;/m1./s1
• InChIKey: LXCDAUDXYHUOFQ-KFWGXXPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(3R,4S)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-[4-(4-fluorophenyl)phenyl]piperidine hydrochloride
• IUPAC Traditional name: rel-(3R,4S)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-[4-(4-fluorophenyl)phenyl]piperidine hydrochloride
• Synonyms: TRANS-3-(BENZO[1,3]DIOXOL-5-YLOXYMETHYL)-4-(4'-FLUORO-BIPHENYL-4-YL)-PIPERIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 1217655-87-2

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: 45.426136 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%