N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 420698
• Molecular Formular: C20H23F3N4O2
• Molecular Mass: 408.4174296
• Monoisotopic Mass: 408.17731066
• SMILES: N1(C(=O)CCC(C(=O)NCc2n(ccn2)CC)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O2/c1-2-26-9-8-24-17(26)11-25-19(29)15-6-7-18(28)27(13-15)12-14-4-3-5-16(10-14)20(21,22)23/h3-5,8-10,15H,2,6-7,11-13H2,1H3,(H,25,29)
• InChIKey: GREGXHUAETYZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.017895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2084355
• LogD (pH = 7.4): 1.7290986
• Log P: 1.745996
• Molar Refractivity: 101.6864 cm^3
• Polarizability: 37.881084 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -4.21
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5