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

• ChemBase ID: 581954
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)CC)CCC1)c1ncccn1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H20N6O3/c1-2-13(23)22-8-3-5-11(10-22)16(24)19-9-12-20-15(21-25-12)14-17-6-4-7-18-14/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,19,24)
• InChIKey: BOBHMBUDEFYACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.563926
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6298592
• LogD (pH = 7.4): 0.6298567
• Log P: 0.6298594
• Molar Refractivity: 110.739 cm^3
• Polarizability: 33.497776 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: -0.47
• LOG S: -2.62
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 5