5-amino-3-[2-oxo-2-(piperidin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 264192
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: n1(c(=O)oc2c1cc(N)cc2)CC(=O)N1CCCCC1
• Canonical SMILES: Nc1ccc2c(c1)n(CC(=O)N1CCCCC1)c(=O)o2
• InChI: InChI=1S/C14H17N3O3/c15-10-4-5-12-11(8-10)17(14(19)20-12)9-13(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9,15H2
• InChIKey: RBGVAFUYRSIRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-[2-oxo-2-(piperidin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-amino-3-[2-oxo-2-(piperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
• Synonyms: 5-amino-3-[2-oxo-2-(piperidin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD12465931
• PubChem SID: 164320102
• PubChem CID: 43447861

CALCULATED PROPERTIES

• Acid pKa: 15.193868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33315518
• LogD (pH = 7.4): 0.33549577
• Log P: 0.3355257
• Molar Refractivity: 73.9227 cm^3
• Polarizability: 27.859428 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.439

Product Information

• Purity: 95%