3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 819149
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(noc1CCC(=O)N1CCC(c2nnc[nH]2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c25-16(24-10-8-14(9-11-24)17-19-12-20-22-17)7-6-15-21-18(23-26-15)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,19,20,22)
• InChIKey: OVUKOQGLIWWAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.889371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98982054
• LogD (pH = 7.4): 0.9887773
• Log P: 0.99005544
• Molar Refractivity: 108.4427 cm^3
• Polarizability: 36.47903 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.64
• LOG S: -3.17
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5