(3R,5S)-1-benzyl-N-cyclohexyl-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 401452
• Molecular Formular: C27H33F3N2O2
• Molecular Mass: 474.5583296
• Monoisotopic Mass: 474.24941297
• SMILES: [C@H]1(C(=O)NC2CCCCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C27H33F3N2O2/c28-27(29,30)23-10-7-13-25(15-23)34-19-21-14-22(26(33)31-24-11-5-2-6-12-24)18-32(17-21)16-20-8-3-1-4-9-20/h1,3-4,7-10,13,15,21-22,24H,2,5-6,11-12,14,16-19H2,(H,31,33)/t21-,22+/m0/s1
• InChIKey: QJYPQMDBWCOSKV-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N-cyclohexyl-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N-cyclohexyl-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-N-cyclohexyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.797759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3547263
• LogD (pH = 7.4): 3.9608293
• Log P: 5.541516
• Molar Refractivity: 127.0968 cm^3
• Polarizability: 48.598225 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 6.36
• LOG S: -6.32
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7