5-methyl-1-(1,2-oxazol-5-ylmethyl)-5-phenylpiperidin-2-one

• ChemBase ID: 320063
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1oncc1
• Canonical SMILES: O=C1CCC(CN1Cc1ccno1)(C)c1ccccc1
• InChI: InChI=1S/C16H18N2O2/c1-16(13-5-3-2-4-6-13)9-7-15(19)18(12-16)11-14-8-10-17-20-14/h2-6,8,10H,7,9,11-12H2,1H3
• InChIKey: IZKQQLJUJTUWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(1,2-oxazol-5-ylmethyl)-5-phenylpiperidin-2-one
• IUPAC Traditional name: 5-methyl-1-(1,2-oxazol-5-ylmethyl)-5-phenylpiperidin-2-one
• Synonyms: 1-(isoxazol-5-ylmethyl)-5-methyl-5-phenylpiperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9744323
• LogD (pH = 7.4): 1.9744327
• Log P: 1.9744327
• Molar Refractivity: 76.6524 cm^3
• Polarizability: 29.270782 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.22
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3