1-(cyclobutylmethyl)-3-hydroxy-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 720934
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1nocc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nocc1)CC1CCC1
• InChI: InChI=1S/C15H23N3O3/c19-14-15(20,11-16-9-13-5-8-21-17-13)6-2-7-18(14)10-12-3-1-4-12/h5,8,12,16,20H,1-4,6-7,9-11H2
• InChIKey: BYPSTKVQSIZARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-hydroxy-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-hydroxy-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(cyclobutylmethyl)-3-hydroxy-3-{[(3-isoxazolylmethyl)amino]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2434963
• LogD (pH = 7.4): 0.15958154
• Log P: 0.32476038
• Molar Refractivity: 78.0123 cm^3
• Polarizability: 30.344038 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.1
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6