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

• ChemBase ID: 841731
• Molecular Formular: C15H18N6O3
• Molecular Mass: 330.34182
• Monoisotopic Mass: 330.14403847
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)C)CCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C15H18N6O3/c1-10(22)21-7-2-4-11(9-21)15(23)18-8-12-19-14(20-24-12)13-16-5-3-6-17-13/h3,5-6,11H,2,4,7-9H2,1H3,(H,18,23)
• InChIKey: BTLHGIAVLQUZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.49328
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.01911065
• LogD (pH = 7.4): -0.019113703
• Log P: -0.0191105
• Molar Refractivity: 106.1121 cm^3
• Polarizability: 31.672913 Å^3
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.01
• LOG S: -2.06
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 4