1-{2-[1-(2-hydroxybutyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one

• ChemBase ID: 704895
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: n1c(nn(c1CCN1C(=O)CCCC1)CC(O)CC)C(C)C
• Canonical SMILES: CCC(Cn1nc(nc1CCN1CCCCC1=O)C(C)C)O
• InChI: InChI=1S/C16H28N4O2/c1-4-13(21)11-20-14(17-16(18-20)12(2)3)8-10-19-9-6-5-7-15(19)22/h12-13,21H,4-11H2,1-3H3
• InChIKey: JKPQPEQTJXACJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2-hydroxybutyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[2-(2-hydroxybutyl)-5-isopropyl-1,2,4-triazol-3-yl]ethyl}piperidin-2-one
• Synonyms: 1-{2-[1-(2-hydroxybutyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7860049
• LogD (pH = 7.4): 1.7860589
• Log P: 1.7860596
• Molar Refractivity: 97.533 cm^3
• Polarizability: 32.993835 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.33
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7