1-acetyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 840677
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(cc(o1)CNC(=O)C1CN(C(=O)C)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H20N4O3/c1-12(22)21-8-4-5-13(11-21)17(23)19-10-14-9-16(20-24-14)15-6-2-3-7-18-15/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,19,23)
• InChIKey: DOHYAEVBTSJMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-acetyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-acetyl-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.423859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27307984
• LogD (pH = 7.4): 0.27308813
• Log P: 0.27308857
• Molar Refractivity: 87.3735 cm^3
• Polarizability: 34.644905 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.09
• LOG S: -1.97
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4