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

• ChemBase ID: 260435
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1(C(=O)CCOc2ccccc2)CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)CCOc1ccccc1
• InChI: InChI=1S/C15H19NO4/c17-14(8-11-20-13-4-2-1-3-5-13)16-9-6-12(7-10-16)15(18)19/h1-5,12H,6-11H2,(H,18,19)
• InChIKey: JMMLELDJZKYDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09809412
• PubChem SID: 164316345
• PubChem CID: 20118069

CALCULATED PROPERTIES

• Acid pKa: 4.1235056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1472401
• LogD (pH = 7.4): -1.8399261
• Log P: 1.2440908
• Molar Refractivity: 73.3027 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: 127 - 129°C
• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%