3-{5-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 575364
• Molecular Formular: C15H15N7O2
• Molecular Mass: 325.3253
• Monoisotopic Mass: 325.12872276
• SMILES: n1c(noc1C1CN(C(=O)c2[nH]nnc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H15N7O2/c23-15(12-8-17-21-19-12)22-6-2-4-11(9-22)14-18-13(20-24-14)10-3-1-5-16-7-10/h1,3,5,7-8,11H,2,4,6,9H2,(H,17,19,21)
• InChIKey: YKYUKEPHYOJOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 3-{5-[1-(3H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: 3-{5-[1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1333914
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32140288
• LogD (pH = 7.4): -0.6933204
• Log P: 0.41545206
• Molar Refractivity: 96.8049 cm^3
• Polarizability: 31.751934 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.03
• LOG S: -2.86
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 3