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

• ChemBase ID: 267407
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: n1c(occ1CN1CC(C(=O)O)CCC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N2O3/c19-16(20)13-7-4-8-18(9-13)10-14-11-21-15(17-14)12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,19,20)
• InChIKey: HTKLKSZZBFWIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13695958
• PubChem SID: 164323317
• PubChem CID: 43440840

CALCULATED PROPERTIES

• Acid pKa: 3.6330714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5091972
• LogD (pH = 7.4): -0.5797684
• Log P: -0.5081673
• Molar Refractivity: 88.1174 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): -0.14

Product Information

• Purity: 95%