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

• ChemBase ID: 238230
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: N1(C(=O)/C=C/c2ccccc2)CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H17NO3/c17-14(7-6-12-4-2-1-3-5-12)16-10-8-13(9-11-16)15(18)19/h1-7,13H,8-11H2,(H,18,19)/b7-6+
• InChIKey: BARCAQQBDOOISH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06353497
• PubChem SID: 164294140
• PubChem CID: 2473095

CALCULATED PROPERTIES

• Acid pKa: 4.2246246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5520012
• LogD (pH = 7.4): -1.1684707
• Log P: 1.8496064
• Molar Refractivity: 73.0574 cm^3
• Polarizability: 27.72658 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 196°C
• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%