1-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine

• ChemBase ID: 415406
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1c([nH]nc1CCc1ccccc1)CCN1CCCCC1
• Canonical SMILES: C1CCN(CC1)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H24N4/c1-3-7-15(8-4-1)9-10-16-18-17(20-19-16)11-14-21-12-5-2-6-13-21/h1,3-4,7-8H,2,5-6,9-14H2,(H,18,19,20)
• InChIKey: DBIZXHVHZMRQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine
• IUPAC Traditional name: 1-{2-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]ethyl}piperidine
• Synonyms: 1-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 32.99297 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.588656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44768354
• LogD (pH = 7.4): 2.2083402
• Log P: 3.3449082
• Molar Refractivity: 87.5779 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -2.72