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

• ChemBase ID: 738970
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc3)cccc4)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C24H26N2O3/c1-16(2)12-21-14-22(29-25-21)24(28)26-11-5-8-20(15-26)23(27)19-10-9-17-6-3-4-7-18(17)13-19/h3-4,6-7,9-10,13-14,16,20H,5,8,11-12,15H2,1-2H3
• InChIKey: IJLUHYFWVNQROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(naphthalene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(naphthalene-2-carbonyl)piperidine
• Synonyms: {1-[(3-isobutylisoxazol-5-yl)carbonyl]piperidin-3-yl}(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.313143
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.092012
• LogD (pH = 7.4): 4.0920124
• Log P: 4.0920124
• Molar Refractivity: 113.1125 cm^3
• Polarizability: 43.910896 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: 3.13
• LOG S: -4.72
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5