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

• ChemBase ID: 443571
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2noc(c2)CC(C)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C17H27N3O4/c1-12(2)7-15-8-14(19-24-15)9-18-17(22)13-5-4-6-20(10-13)16(21)11-23-3/h8,12-13H,4-7,9-11H2,1-3H3,(H,18,22)
• InChIKey: UUKDIIINVPPLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51285464
• LogD (pH = 7.4): 0.5128555
• Log P: 0.5128557
• Molar Refractivity: 90.0152 cm^3
• Polarizability: 34.45912 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -1.97
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7