N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 585233
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: n1c(onc1CCNC(=O)C1CCN(CC1)C(C)C)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H28N4O3/c1-12(2)21-9-6-13(7-10-21)16(22)18-8-5-15-19-17(24-20-15)14-4-3-11-23-14/h12-14H,3-11H2,1-2H3,(H,18,22)
• InChIKey: AROVPSJBZQQKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.23916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2974539
• LogD (pH = 7.4): -0.88525575
• Log P: 1.1769528
• Molar Refractivity: 91.8755 cm^3
• Polarizability: 35.06867 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.04
• LOG S: -2.93
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6