1-(4-carboxy-1,3-oxazol-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase ID: 558028
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(nc(co1)C(=O)O)N1CC(C(=O)O)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1occ(n1)C(=O)O)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N2O5/c22-16(23)15-12-26-18(20-15)21-11-5-10-19(13-21,17(24)25)9-4-8-14-6-2-1-3-7-14/h1-4,6-8,12H,5,9-11,13H2,(H,22,23)(H,24,25)/b8-4+
• InChIKey: DGAGTLYERIVNOP-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-carboxy-1,3-oxazol-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-carboxy-1,3-oxazol-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• Synonyms: 1-(4-carboxy-1,3-oxazol-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.152748
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7589415
• LogD (pH = 7.4): -1.7273365
• Log P: 3.724185
• Molar Refractivity: 95.297 cm^3
• Polarizability: 35.631344 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.14
• LOG S: -3.23
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6