1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(2-methylphenyl)piperidine

• ChemBase ID: 388654
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C25H28N2O3/c1-17-8-4-5-12-22(17)20-11-7-13-27(15-20)25(28)23-14-21(30-26-23)16-29-24-18(2)9-6-10-19(24)3/h4-6,8-10,12,14,20H,7,11,13,15-16H2,1-3H3
• InChIKey: OBNZSNFHYSLCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(2-methylphenyl)piperidine
• IUPAC Traditional name: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(2-methylphenyl)piperidine
• Synonyms: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-(2-methylphenyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.397844
• LogD (pH = 7.4): 5.397844
• Log P: 5.397844
• Molar Refractivity: 118.7853 cm^3
• Polarizability: 44.62757 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.99
• LOG S: -6.77
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5