1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(4-phenylbenzoyl)piperidine

• ChemBase ID: 410883
• Molecular Formular: C25H24N2O3
• Molecular Mass: 400.46966
• Monoisotopic Mass: 400.17869264
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C25H24N2O3/c28-24(20-12-8-18(9-13-20)17-5-2-1-3-6-17)21-7-4-14-27(16-21)25(29)22-15-23(30-26-22)19-10-11-19/h1-3,5-6,8-9,12-13,15,19,21H,4,7,10-11,14,16H2
• InChIKey: KFZXYWLGTLXAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(4-phenylbenzoyl)piperidine
• Synonyms: 4-biphenylyl{1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.38223
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.275447
• LogD (pH = 7.4): 4.275447
• Log P: 4.275447
• Molar Refractivity: 115.5241 cm^3
• Polarizability: 44.78374 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: 4.05
• LOG S: -5.9
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5