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

• ChemBase ID: 446196
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c1(nc(on1)CNC(=O)C1CCN(C(=O)C2CCC2)CC1)c1ncccn1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H22N6O3/c25-17(12-5-9-24(10-6-12)18(26)13-3-1-4-13)21-11-14-22-16(23-27-14)15-19-7-2-8-20-15/h2,7-8,12-13H,1,3-6,9-11H2,(H,21,25)
• InChIKey: XWFYNMKUNDKDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.63372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9703857
• LogD (pH = 7.4): 0.9703839
• Log P: 0.9703862
• Molar Refractivity: 118.2663 cm^3
• Polarizability: 36.440792 Å^3
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.12
• LOG S: -3.11
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 5