1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carboxamide

• ChemBase ID: 717784
• Molecular Formular: C16H18FN5O2
• Molecular Mass: 331.3448232
• Monoisotopic Mass: 331.14445306
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C16H18FN5O2/c17-13-6-2-1-4-11(13)9-22-10-14(19-20-22)16(24)21-7-3-5-12(8-21)15(18)23/h1-2,4,6,10,12H,3,5,7-9H2,(H2,18,23)
• InChIKey: XPOHLDDTALJDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine-3-carboxamide
• Synonyms: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4730835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9933232
• LogD (pH = 7.4): 0.9933233
• Log P: 0.9933233
• Molar Refractivity: 96.6973 cm^3
• Polarizability: 31.764734 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -2.46
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4