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

• ChemBase ID: 405669
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC(C1)(C)c1ccccc1)C
• InChI: InChI=1S/C20H26N2O2/c1-15(2)12-17-13-18(21-24-17)19(23)22-11-7-10-20(3,14-22)16-8-5-4-6-9-16/h4-6,8-9,13,15H,7,10-12,14H2,1-3H3
• InChIKey: WWUNOGQSKJWKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2024493
• LogD (pH = 7.4): 4.2024493
• Log P: 4.2024493
• Molar Refractivity: 95.9298 cm^3
• Polarizability: 36.3527 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -5.84
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4