1-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase ID: 476678
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: n1c(noc1C(C)C)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)c1noc(n1)C(C)C
• InChI: InChI=1S/C14H22N4O2/c1-10(2)13-15-14(16-20-13)17-7-3-5-11(9-17)18-8-4-6-12(18)19/h10-11H,3-9H2,1-2H3
• InChIKey: MHZQAOPUSKZNAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7427934
• LogD (pH = 7.4): 1.7427946
• Log P: 1.7427946
• Molar Refractivity: 77.0876 cm^3
• Polarizability: 28.394331 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.05
• LOG S: -2.5
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3