4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 323559
• Molecular Formular: C12H16N6O2
• Molecular Mass: 276.29444
• Monoisotopic Mass: 276.13347378
• SMILES: c1(C(=O)N2CCC(Cc3nc(on3)C)CC2)[nH]nnc1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C12H16N6O2/c1-8-14-11(16-20-8)6-9-2-4-18(5-3-9)12(19)10-7-13-17-15-10/h7,9H,2-6H2,1H3,(H,13,15,17)
• InChIKey: VRRTYDPRJQRTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.132542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23669797
• LogD (pH = 7.4): -1.2568536
• Log P: -0.14855157
• Molar Refractivity: 72.9042 cm^3
• Polarizability: 25.96377 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.24
• LOG S: -1.47
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3