ethyl 3-benzyl-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxylate

• ChemBase ID: 494148
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C1(C(=O)OCC)(CN(Cc2nocc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nocc1)Cc1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-2-23-18(22)19(13-16-7-4-3-5-8-16)10-6-11-21(15-19)14-17-9-12-24-20-17/h3-5,7-9,12H,2,6,10-11,13-15H2,1H3
• InChIKey: GUSVEXOQPCQBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-(3-isoxazolylmethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2419232
• LogD (pH = 7.4): 2.8765078
• Log P: 3.2267668
• Molar Refractivity: 92.4631 cm^3
• Polarizability: 35.879875 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.41
• LOG S: -1.74
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5