1-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid

• ChemBase ID: 262834
• Molecular Formular: C15H16ClNO3
• Molecular Mass: 293.74544
• Monoisotopic Mass: 293.08187106
• SMILES: N1(C(=O)/C=C/c2ccc(Cl)cc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClNO3/c16-12-7-4-11(5-8-12)6-9-14(18)17-10-2-1-3-13(17)15(19)20/h4-9,13H,1-3,10H2,(H,19,20)/b9-6+
• InChIKey: FAWKEDOABDTXJB-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
• Synonyms: 1-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09934104
• PubChem SID: 164318744
• PubChem CID: 24695519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2240833
• LogD (pH = 7.4): -0.33892137
• Log P: 2.9208462
• Molar Refractivity: 77.4522 cm^3
• Polarizability: 29.62061 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8081012

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.404

Product Information

• Purity: 95%