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

• ChemBase ID: 339030
• Molecular Formular: C25H32F3N3O2
• Molecular Mass: 463.5356896
• Monoisotopic Mass: 463.24466194
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C25H32F3N3O2/c1-30(2)12-11-29-24(32)21-13-20(16-31(17-21)15-19-7-4-3-5-8-19)18-33-23-10-6-9-22(14-23)25(26,27)28/h3-10,14,20-21H,11-13,15-18H2,1-2H3,(H,29,32)/t20-,21+/m0/s1
• InChIKey: YZHYKEAAJWVLDF-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8768635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3423524
• LogD (pH = 7.4): 0.9858989
• Log P: 3.7608898
• Molar Refractivity: 124.1017 cm^3
• Polarizability: 47.178776 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.98
• LOG S: -4.05
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8