1-(1-phenylcyclobutanecarbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 272093
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: C(=O)(C1(c2ccccc2)CCC1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)C1(CCC1)c1ccccc1
• InChI: InChI=1S/C17H21NO3/c19-15(20)13-7-11-18(12-8-13)16(21)17(9-4-10-17)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,19,20)
• InChIKey: OITGDJWRXDMHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylcyclobutanecarbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-phenylcyclobutanecarbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-phenylcyclobutyl)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD13668065
• PubChem SID: 164328003
• PubChem CID: 43354265

CALCULATED PROPERTIES

• Acid pKa: 4.377688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2521484
• LogD (pH = 7.4): -0.50074595
• Log P: 2.4043577
• Molar Refractivity: 79.2374 cm^3
• Polarizability: 30.849773 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.635

Product Information

• Purity: 95%