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

• ChemBase ID: 736765
• Molecular Formular: C19H21F3N4O2
• Molecular Mass: 394.3908496
• Monoisotopic Mass: 394.16166059
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCn1nccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCn1cccn1
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)16-4-1-3-14(11-16)12-25-13-15(5-6-17(25)27)18(28)23-8-10-26-9-2-7-24-26/h1-4,7,9,11,15H,5-6,8,10,12-13H2,(H,23,28)
• InChIKey: IOLXSCBIOBLFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.928226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7157906
• LogD (pH = 7.4): 1.7159216
• Log P: 1.7159234
• Molar Refractivity: 108.1391 cm^3
• Polarizability: 36.134296 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: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -3.01
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7