1-(pyridine-4-carbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 45588
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1(C(=O)c2ccncc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1ccncc1
• InChI: InChI=1S/C12H14N2O3/c15-11(9-4-6-13-7-5-9)14-8-2-1-3-10(14)12(16)17/h4-7,10H,1-3,8H2,(H,16,17)
• InChIKey: CMAFVRLPPUKMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-4-carbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-4-carbonyl)piperidine-2-carboxylic acid
• Synonyms: 1-Isonicotinoyl-2-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD08442848
• PubChem SID: 162050351
• PubChem CID: 16769641

CALCULATED PROPERTIES

• Acid pKa: 2.7344632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4792103
• LogD (pH = 7.4): -2.8029718
• Log P: -0.08240062
• Molar Refractivity: 60.7448 cm^3
• Polarizability: 23.153688 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