N-[3-(1-{[4-(3,4-difluorophenoxy)phenyl]methyl}piperidin-4-yl)-4-methylphenyl]-2-methylpropanamide

• ChemBase ID: 129499
• Molecular Formular: C29H32F2N2O2
• Molecular Mass: 478.5733864
• Monoisotopic Mass: 478.24318471
• SMILES: Fc1ccc(cc1F)Oc1ccc(cc1)CN1CCC(CC1)c1cc(NC(=O)C(C)C)ccc1C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(c(c1)C1CCN(CC1)Cc1ccc(cc1)Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C29H32F2N2O2/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)
• InChIKey: VMLZFUVIKCGATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-{[4-(3,4-difluorophenoxy)phenyl]methyl}piperidin-4-yl)-4-methylphenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[3-(1-{[4-(3,4-difluorophenoxy)phenyl]methyl}piperidin-4-yl)-4-methylphenyl]-2-methylpropanamide
• Synonyms: SNAP-94847

Database IDs

• PubChem SID: 162223792
• PubChem CID: 16756754
• Wikipedia Title: SNAP-94847

CALCULATED PROPERTIES

• Acid pKa: 14.404904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8780205
• LogD (pH = 7.4): 5.552892
• Log P: 6.9661765
• Molar Refractivity: 137.1655 cm^3
• Polarizability: 51.63984 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false