2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase ID: 700504
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1c(onc1CNC(=O)CC1N(Cc2ncccc2)CCNC1=O)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H24N6O3/c1-12(2)18-22-15(23-27-18)10-21-16(25)9-14-17(26)20-7-8-24(14)11-13-5-3-4-6-19-13/h3-6,12,14H,7-11H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: SNKVCNVQAUQIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.573119
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.22722037
• LogD (pH = 7.4): 0.3663914
• Log P: 0.36849248
• Molar Refractivity: 98.3858 cm^3
• Polarizability: 37.59015 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.61
• LOG S: -0.55
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 7