1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-3,3-diphenylpiperidine

• ChemBase ID: 574805
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H28N2O2/c1-19(2)16-22-17-23(26-29-22)24(28)27-15-9-14-25(18-27,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,17,19H,9,14-16,18H2,1-2H3
• InChIKey: BYOJXAGMSJVVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-3,3-diphenylpiperidine
• IUPAC Traditional name: 1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-3,3-diphenylpiperidine
• Synonyms: 1-[(5-isobutylisoxazol-3-yl)carbonyl]-3,3-diphenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.336253
• LogD (pH = 7.4): 5.336253
• Log P: 5.336253
• Molar Refractivity: 126.5192 cm^3
• Polarizability: 44.11055 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.2
• LOG S: -6.89
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5