1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase ID: 496028
• Molecular Formular: C13H19N7O
• Molecular Mass: 289.33626
• Monoisotopic Mass: 289.16510826
• SMILES: c1(nnn(c1)CCN1CC(C(=O)N)CCC1)c1ncc[nH]1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C13H19N7O/c14-12(21)10-2-1-5-19(8-10)6-7-20-9-11(17-18-20)13-15-3-4-16-13/h3-4,9-10H,1-2,5-8H2,(H2,14,21)(H,15,16)
• InChIKey: OWKMATNBNUGDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide
• Synonyms: 1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.970095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5594282
• LogD (pH = 7.4): -1.9165035
• Log P: -0.33762166
• Molar Refractivity: 99.072 cm^3
• Polarizability: 30.040255 Å^3
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.23
• LOG S: -1.57
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 5