(3R,5S)-1-benzyl-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 763265
• Molecular Formular: C25H31F3N2O2
• Molecular Mass: 448.5210496
• Monoisotopic Mass: 448.2337629
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C25H31F3N2O2/c1-18(2)13-29-24(31)21-11-20(15-30(16-21)14-19-7-4-3-5-8-19)17-32-23-10-6-9-22(12-23)25(26,27)28/h3-10,12,18,20-21H,11,13-17H2,1-2H3,(H,29,31)/t20-,21+/m0/s1
• InChIKey: KXRBBJWUTZCUCN-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-N-isobutyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7714478
• LogD (pH = 7.4): 3.351206
• Log P: 4.9865484
• Molar Refractivity: 119.8268 cm^3
• Polarizability: 45.64928 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.79
• LOG S: -5.62
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7