N-(1,2-oxazol-3-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 600969
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CCC(C(=O)NCc2nocc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C19H23N3O3/c23-18-9-8-16(19(24)20-13-17-10-12-25-21-17)14-22(18)11-4-7-15-5-2-1-3-6-15/h1-3,5-6,10,12,16H,4,7-9,11,13-14H2,(H,20,24)
• InChIKey: MSIUBKYICSLURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-(3-isoxazolylmethyl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.634558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.512214
• LogD (pH = 7.4): 1.5122141
• Log P: 1.5122143
• Molar Refractivity: 94.0614 cm^3
• Polarizability: 36.02117 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.41
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7