2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide

• ChemBase ID: 516373
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c([nH]nc1c1ccccc1)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N5O/c16-13(21)10-20-8-4-7-12(9-20)15-17-14(18-19-15)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,16,21)(H,17,18,19)
• InChIKey: HQXCVCAFOANKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide
• IUPAC Traditional name: 2-[3-(5-phenyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
• Synonyms: 2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.96345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22397189
• LogD (pH = 7.4): 1.2801958
• Log P: 1.5033038
• Molar Refractivity: 92.2504 cm^3
• Polarizability: 31.342548 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -2.47
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4