1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 32174
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(C1CCN(Cc2cnccc2)CC1)O
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)11-3-6-14(7-4-11)9-10-2-1-5-13-8-10/h1-2,5,8,11H,3-4,6-7,9H2,(H,15,16)
• InChIKey: TVWPPUXVVVXIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-Pyridinylmethyl)-4-piperidinecarboxylic acid; 1-(Pyridin-3-ylmethyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 887442-22-0
• MDL Number: MFCD03371464
• PubChem SID: 160995481
• PubChem CID: 3959259

CALCULATED PROPERTIES

• Acid pKa: 3.683202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9629862
• LogD (pH = 7.4): -1.9759879
• Log P: -1.9597393
• Molar Refractivity: 60.8257 cm^3
• Polarizability: 23.6287 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false