3-(benzyloxy)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 424477
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(C(=O)N2CC(OCc3ccccc3)CCC2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C15H18N4O2/c20-15(14-9-16-18-17-14)19-8-4-7-13(10-19)21-11-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,16,17,18)
• InChIKey: MICFDSLGILASTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(benzyloxy)-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: 3-(benzyloxy)-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.130152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1686552
• LogD (pH = 7.4): 0.1279276
• Log P: 1.2576096
• Molar Refractivity: 79.719 cm^3
• Polarizability: 29.72573 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -1.81
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4