(3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 667941
• Molecular Formular: C27H31F3N4O2
• Molecular Mass: 500.5558496
• Monoisotopic Mass: 500.23991091
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)CCc1ccccc1)NCCc1nc[nH]c1
• InChI: InChI=1S/C27H31F3N4O2/c28-27(29,30)23-7-4-8-25(14-23)36-18-21-13-22(26(35)32-11-9-24-15-31-19-33-24)17-34(16-21)12-10-20-5-2-1-3-6-20/h1-8,14-15,19,21-22H,9-13,16-18H2,(H,31,33)(H,32,35)/t21-,22+/m0/s1
• InChIKey: PJCRPTOHCSHFRO-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.091507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17236227
• LogD (pH = 7.4): 1.9667228
• Log P: 3.955394
• Molar Refractivity: 132.5822 cm^3
• Polarizability: 50.167946 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.26
• LOG S: -6.29
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 10