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

• ChemBase ID: 267403
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: n1c(occ1CN1CCC(C(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N2O3/c19-16(20)13-6-8-18(9-7-13)10-14-11-21-15(17-14)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20)
• InChIKey: MOINLGQIVZWZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13696333
• PubChem SID: 164323313
• PubChem CID: 43441513

CALCULATED PROPERTIES

• Acid pKa: 4.1767907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6456472
• LogD (pH = 7.4): -0.7314382
• Log P: -0.63731945
• Molar Refractivity: 88.2714 cm^3
• Polarizability: 30.781519 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.841

Product Information

• Purity: 95%