2-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-1-methylpiperidine

• ChemBase ID: 448264
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1c(n[nH]c1CCC1N(C)CCCC1)Cc1ccccc1
• Canonical SMILES: CN1CCCCC1CCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H24N4/c1-21-12-6-5-9-15(21)10-11-16-18-17(20-19-16)13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,18,19,20)
• InChIKey: CSTGLBZFMICJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-1-methylpiperidine
• IUPAC Traditional name: 2-[2-(5-benzyl-2H-1,2,4-triazol-3-yl)ethyl]-1-methylpiperidine
• Synonyms: 2-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.087828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.035135943
• LogD (pH = 7.4): 1.6318022
• Log P: 3.0470085
• Molar Refractivity: 87.4021 cm^3
• Polarizability: 33.068584 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: 3.03
• LOG S: -2.85
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5