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

• ChemBase ID: 489835
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c1(oc(nn1)C1CCC1)N1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C14H20N6O/c1-9-15-12(17-16-9)10-5-7-20(8-6-10)14-19-18-13(21-14)11-3-2-4-11/h10-11H,2-8H2,1H3,(H,15,16,17)
• InChIKey: JXMUEZCKSSLPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.643395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7270554
• LogD (pH = 7.4): 1.7274909
• Log P: 1.7277404
• Molar Refractivity: 81.0492 cm^3
• Polarizability: 28.88362 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -3.31
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 3