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

• ChemBase ID: 587539
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: n1c(oc(n1)CN1CC(N2C(=O)CCC2)CCC1)C(C)C
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)15-17-16-13(21-15)10-18-7-3-5-12(9-18)19-8-4-6-14(19)20/h11-12H,3-10H2,1-2H3
• InChIKey: ZCGWKCGBXBPZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6561296
• LogD (pH = 7.4): 0.23460637
• Log P: 0.27394196
• Molar Refractivity: 80.8922 cm^3
• Polarizability: 30.604244 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.99
• LOG S: -2.18
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4