3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(3-phenylpropyl)piperidine

• ChemBase ID: 850151
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1c([nH]nc1C)C1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C17H24N4/c1-14-18-17(20-19-14)16-10-6-12-21(13-16)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,18,19,20)
• InChIKey: DJRLUDOTZUPGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(3-phenylpropyl)piperidine
• IUPAC Traditional name: 3-(5-methyl-2H-1,2,4-triazol-3-yl)-1-(3-phenylpropyl)piperidine
• Synonyms: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(3-phenylpropyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.00950728
• LogD (pH = 7.4): 1.6078985
• Log P: 3.1601107
• Molar Refractivity: 87.5255 cm^3
• Polarizability: 32.993706 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -2.55
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5