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

• ChemBase ID: 519566
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1nocc1
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CNCc1ccon1)(C)C
• InChI: InChI=1S/C15H25N3O3/c1-14(2,3)11-18-7-4-6-15(20,13(18)19)10-16-9-12-5-8-21-17-12/h5,8,16,20H,4,6-7,9-11H2,1-3H3
• InChIKey: SWELMBSVBQKHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450849
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8463382
• LogD (pH = 7.4): 0.5567396
• Log P: 0.72191846
• Molar Refractivity: 79.6116 cm^3
• Polarizability: 31.061686 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: 1.34
• LOG S: -1.71
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6