(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1-benzyl-4-phenylpiperidine hydrochloride

• ChemBase ID: 165584
• Molecular Formular: C26H28ClNO3
• Molecular Mass: 437.95842
• Monoisotopic Mass: 437.17577144
• SMILES: C1CN(C[C@H]([C@@H]1c1ccccc1)COc1ccc2c(c1)OCO2)Cc1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)[C@@H]1CCN(C[C@H]1COc1ccc2c(c1)OCO2)Cc1ccccc1.Cl
• InChI: InChI=1S/C26H27NO3.ClH/c1-3-7-20(8-4-1)16-27-14-13-24(21-9-5-2-6-10-21)22(17-27)18-28-23-11-12-25-26(15-23)30-19-29-25;/h1-12,15,22,24H,13-14,16-19H2;1H/t22-,24-;/m0./s1
• InChIKey: IFLKEJQLNHBFEY-XYOGLKKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1-benzyl-4-phenylpiperidine hydrochloride
• IUPAC Traditional name: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1-benzyl-4-phenylpiperidine hydrochloride
• Synonyms: trans-(-)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-phenyl-1-(phenylmethyl)piperidine Hydrochloride; Defluoro N-Benzyl Paroxetine Hydrochloride

Database IDs

• CAS Number: 105813-39-6
• PubChem SID: 162259717
• PubChem CID: 71315283

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8185383
• LogD (pH = 7.4): 3.2996023
• Log P: 5.1130676
• Molar Refractivity: 117.7146 cm^3
• Polarizability: 46.287785 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D229055

An impurity of Paroxetine (P205750).