1-(3-phenoxypropanoyl)piperidine-3-carboxylic acid

• ChemBase ID: 260131
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1(C(=O)CCOc2ccccc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C15H19NO4/c17-14(8-10-20-13-6-2-1-3-7-13)16-9-4-5-12(11-16)15(18)19/h1-3,6-7,12H,4-5,8-11H2,(H,18,19)
• InChIKey: OHOJVBUUZIIGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09809143
• PubChem SID: 164316041
• PubChem CID: 20112702

CALCULATED PROPERTIES

• Acid pKa: 4.000983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10854123
• LogD (pH = 7.4): -1.7585084
• Log P: 1.3999982
• Molar Refractivity: 73.1487 cm^3
• Polarizability: 28.600943 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%