1-(pyridine-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 45907
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1(C(=O)c2cnccc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C12H14N2O3/c15-11(9-3-1-5-13-7-9)14-6-2-4-10(8-14)12(16)17/h1,3,5,7,10H,2,4,6,8H2,(H,16,17)
• InChIKey: UBUKOZDYHYWYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-Pyridinylcarbonyl)-3-piperidine-carboxylic acid

Database IDs

• MDL Number: MFCD09046811
• PubChem SID: 162050670
• PubChem CID: 16774424

CALCULATED PROPERTIES

• Acid pKa: 3.120944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4145474
• LogD (pH = 7.4): -2.9705124
• Log P: -0.36320516
• Molar Refractivity: 61.0008 cm^3
• Polarizability: 23.154373 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false