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

• ChemBase ID: 570731
• Molecular Formular: C25H33F3N4O2
• Molecular Mass: 478.5503296
• Monoisotopic Mass: 478.25556098
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NC2CCCCC2)C[C@@H](C1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1nccn1C)NC1CCCCC1
• InChI: InChI=1S/C25H33F3N4O2/c1-31-11-10-29-23(31)16-32-14-18(17-34-22-9-5-6-20(13-22)25(26,27)28)12-19(15-32)24(33)30-21-7-3-2-4-8-21/h5-6,9-11,13,18-19,21H,2-4,7-8,12,14-17H2,1H3,(H,30,33)/t18-,19+/m0/s1
• InChIKey: HQYYZAYTWKXZDE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.621105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0577404
• LogD (pH = 7.4): 3.4813614
• Log P: 3.7198882
• Molar Refractivity: 124.2753 cm^3
• Polarizability: 47.25171 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.6
• LOG S: -5.55
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7