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

• ChemBase ID: 122590
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H19NO3/c21-18(20-12-10-17(11-13-20)19(22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,23)
• InChIKey: GABASQJONDKFTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylbenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-phenylbenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-([1,1'-biphenyl]-4-carbonyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 162216943
• PubChem CID: 893053

CALCULATED PROPERTIES

• Acid pKa: 4.233702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7047106
• LogD (pH = 7.4): -0.018684583
• Log P: 2.9915743
• Molar Refractivity: 88.4479 cm^3
• Polarizability: 34.938595 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true