6-oxo-N-(pyrimidin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 712320
• Molecular Formular: C19H19F3N4O2
• Molecular Mass: 392.3749696
• Monoisotopic Mass: 392.14601053
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncncc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1ccncn1
• InChI: InChI=1S/C19H19F3N4O2/c20-19(21,22)15-3-1-2-13(8-15)10-26-11-14(4-5-17(26)27)18(28)24-9-16-6-7-23-12-25-16/h1-3,6-8,12,14H,4-5,9-11H2,(H,24,28)
• InChIKey: ZRUPQKTVGQCZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-(pyrimidin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-(pyrimidin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 6-oxo-N-(4-pyrimidinylmethyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3687539
• LogD (pH = 7.4): 1.3687733
• Log P: 1.3687772
• Molar Refractivity: 95.9014 cm^3
• Polarizability: 35.697437 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -3.68
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5