3-(naphthalene-2-carbonyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase ID: 864552
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc3)cccc4)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C23H24N2O3/c1-15(2)20-13-21(28-24-20)23(27)25-11-5-8-19(14-25)22(26)18-10-9-16-6-3-4-7-17(16)12-18/h3-4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-2H3
• InChIKey: DESBTUBMEUDODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-2-carbonyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC Traditional name: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-(naphthalene-2-carbonyl)piperidine
• Synonyms: {1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}(2-naphthyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.29
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.83

JChem

• Molar Refractivity: 108.5374 cm^3
• Polarizability: 42.06727 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.313143
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9034104
• LogD (pH = 7.4): 3.903411
• Log P: 3.903411