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

• ChemBase ID: 658931
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(noc1CCC(=O)N1CC(c2n(cnn2)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nncn1C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-24-13-20-22-19(24)15-8-5-11-25(12-15)17(26)10-9-16-21-18(23-27-16)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
• InChIKey: SRJUBTUNBACZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.371424
• LogD (pH = 7.4): 1.37158
• Log P: 1.3715819
• Molar Refractivity: 113.1854 cm^3
• Polarizability: 38.236027 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.81
• LOG S: -3.42
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5