1-[(2-fluorophenyl)methyl]-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 671978
• Molecular Formular: C16H18FN5O3
• Molecular Mass: 347.3442232
• Monoisotopic Mass: 347.13936768
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c(=O)[nH]n2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H18FN5O3/c17-12-4-2-1-3-10(12)8-22-9-11(5-6-14(22)23)15(24)18-7-13-19-16(25)21-20-13/h1-4,11H,5-9H2,(H,18,24)(H2,19,20,21,25)
• InChIKey: NAZHNCLRYBHSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4137745
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.10782308
• LogD (pH = 7.4): -0.14434004
• Log P: -0.10733348
• Molar Refractivity: 85.9959 cm^3
• Polarizability: 32.599525 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.3
• LOG S: -1.93
• Polar Surface Area: 110.95 Å^2
• Rotatable Bonds: 5