3-{3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 127390
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: O=c1c2ccccc2ncn1CC(=O)C[C@@H]1NCCC[C@H]1O
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1NCCC[C@H]1O
• InChI: InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1
• InChIKey: FWVHWDSCPKXMDB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: febrifugine
• Synonyms: Febrifugine

Database IDs

• CAS Number: 24159-07-7
• PubChem SID: 162221711
• PubChem CID: 63224
• CHEMBL: 479432
• Chemspider ID: 56900
• Wikipedia Title: Febrifugine

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.475526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7970114
• LogD (pH = 7.4): -1.5350897
• Log P: 0.33671957
• Molar Refractivity: 83.4392 cm^3
• Polarizability: 31.22692 Å^3
• Polar Surface Area: 82.0 Å^2