1-{[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 34990
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: n1c(c(oc1c1ccc(cc1)CC)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: CCc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c1-3-14-4-6-15(7-5-14)18-20-17(13(2)24-18)12-21-10-8-16(9-11-21)19(22)23/h4-7,16H,3,8-12H2,1-2H3,(H,22,23)
• InChIKey: UJXZFYVVLYBLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylic acid
• Synonyms: 1-{[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-yl]-methyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12027185
• PubChem SID: 160998297
• PubChem CID: 6620480

CALCULATED PROPERTIES

• Acid pKa: 4.2866497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49087694
• LogD (pH = 7.4): 0.44978335
• Log P: 0.5037236
• Molar Refractivity: 103.0633 cm^3
• Polarizability: 36.146534 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false