1-(oxan-4-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 667680
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(nc(on1)CNC(=O)C1CN(C2CCOCC2)CCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H24N6O3/c25-18(13-3-1-8-24(12-13)14-4-9-26-10-5-14)21-11-15-22-17(23-27-15)16-19-6-2-7-20-16/h2,6-7,13-14H,1,3-5,8-12H2,(H,21,25)
• InChIKey: UIDBHCFDMOPVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(oxan-4-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• Synonyms: N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.679275
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.9679332
• LogD (pH = 7.4): -1.7682955
• Log P: 0.5820424
• Molar Refractivity: 120.3164 cm^3
• Polarizability: 37.42193 Å^3
• Polar Surface Area: 106.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.44
• LOG S: -3.15
• Polar Surface Area: 106.27 Å^2
• Rotatable Bonds: 5