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

• ChemBase ID: 89956
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(CCCC(C1)C(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)11-2-1-7-14(9-11)8-10-3-5-13-6-4-10/h3-6,11H,1-2,7-9H2,(H,15,16)
• InChIKey: XYGYEAXXIYGCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03645576
• PubChem SID: 162076811
• PubChem CID: 4547212

CALCULATED PROPERTIES

• Acid pKa: 3.0422723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.807895
• LogD (pH = 7.4): -1.8124946
• Log P: -1.8046465
• Molar Refractivity: 60.6717 cm^3
• Polarizability: 23.62845 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true