1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3-phenylpiperidine

• ChemBase ID: 849848
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: C1(C(=O)N2CC(c3ccccc3)CCC2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O2/c25-22(21-15-20(23-26-21)14-17-8-3-1-4-9-17)24-13-7-12-19(16-24)18-10-5-2-6-11-18/h1-6,8-11,19,21H,7,12-16H2
• InChIKey: RYRVGSJWCZRSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3-phenylpiperidine
• IUPAC Traditional name: 1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3-phenylpiperidine
• Synonyms: 1-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• Log P: 3.945894
• Molar Refractivity: 101.5151 cm^3
• Polarizability: 39.512585 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.37592
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9352627
• LogD (pH = 7.4): 3.9457586

供应商提供(Chembridge)

• Log P: 4.97
• LOG S: -4.11
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0