1-(3-phenylpropanoyl)piperidine-4-carboxylic acid

• ChemBase ID: 256487
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)CCc2ccccc2)CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C15H19NO3/c17-14(7-6-12-4-2-1-3-5-12)16-10-8-13(9-11-16)15(18)19/h1-5,13H,6-11H2,(H,18,19)
• InChIKey: WQOSVYASWDJHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropanoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-phenylpropanoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-phenylpropanoyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02680531
• PubChem SID: 164312397
• PubChem CID: 2813193

CALCULATED PROPERTIES

• Polarizability: 27.899017 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.3103046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5541665
• LogD (pH = 7.4): -1.1863928
• Log P: 1.7690829
• Molar Refractivity: 71.9641 cm^3

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.561

Product Information

• Purity: 95%