N1-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 491996
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: C(=O)(N1CC(C(=O)N)CCC1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C15H18N6O2/c16-14(22)11-2-1-7-20(8-11)15(23)19-12-3-5-13(6-4-12)21-10-17-9-18-21/h3-6,9-11H,1-2,7-8H2,(H2,16,22)(H,19,23)
• InChIKey: SQQYFZPZCFBOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-[4-(1,2,4-triazol-1-yl)phenyl]piperidine-1,3-dicarboxamide
• Synonyms: N~1~-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.494948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14603926
• LogD (pH = 7.4): 0.14613587
• Log P: 0.14613713
• Molar Refractivity: 86.977 cm^3
• Polarizability: 32.252388 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.9
• LOG S: -2.03
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3