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

• ChemBase ID: 34991
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: n1c(c(oc1c1ccccc1)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C17H20N2O3/c1-12-15(11-19-9-7-14(8-10-19)17(20)21)18-16(22-12)13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,20,21)
• InChIKey: JNXPLXPHVHJGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12027186
• PubChem SID: 160998298
• PubChem CID: 25219586

CALCULATED PROPERTIES

• Acid pKa: 4.2856836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46679586
• LogD (pH = 7.4): -0.50840324
• Log P: -0.45399442
• Molar Refractivity: 93.4211 cm^3
• Polarizability: 32.544136 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false