3-benzoyl-1-(3-benzyl-1,2-oxazole-5-carbonyl)piperidine

• ChemBase ID: 558836
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: c1(C(=O)N2CC(C(=O)c3ccccc3)CCC2)cc(no1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)c1onc(c1)Cc1ccccc1
• InChI: InChI=1S/C23H22N2O3/c26-22(18-10-5-2-6-11-18)19-12-7-13-25(16-19)23(27)21-15-20(24-28-21)14-17-8-3-1-4-9-17/h1-6,8-11,15,19H,7,12-14,16H2
• InChIKey: LAPGPRLDAGIFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-(3-benzyl-1,2-oxazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-benzoyl-1-(3-benzyl-1,2-oxazole-5-carbonyl)piperidine
• Synonyms: {1-[(3-benzyl-5-isoxazolyl)carbonyl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.38917
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5047514
• LogD (pH = 7.4): 3.504752
• Log P: 3.504752
• Molar Refractivity: 107.6077 cm^3
• Polarizability: 40.474003 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.97
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5