1-(pyridin-3-ylmethyl)piperidine-2-carboxylic acid

• ChemBase ID: 279735
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(C(=O)O)CCCC1)Cc1cnccc1
• Canonical SMILES: OC(=O)C1CCCCN1Cc1cccnc1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)11-5-1-2-7-14(11)9-10-4-3-6-13-8-10/h3-4,6,8,11H,1-2,5,7,9H2,(H,15,16)
• InChIKey: ACECDLPKCIEZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)piperidine-2-carboxylic acid
• Synonyms: 1-(pyridin-3-ylmethyl)piperidine-2-carboxylic acid

Database IDs

• CAS Number: 1025019-22-0
• MDL Number: MFCD05174668
• PubChem SID: 164335645
• PubChem CID: 5150647

CALCULATED PROPERTIES

• Acid pKa: 1.3447511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4930928
• LogD (pH = 7.4): -1.4972725
• Log P: -1.4927249
• Molar Refractivity: 60.4157 cm^3
• Polarizability: 23.628696 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.707

Product Information

• Purity: 95%