1-(pyridin-4-ylmethyl)piperidine-2-carboxylic acid

• ChemBase ID: 279907
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(C(=O)O)CCCC1)Cc1ccncc1
• Canonical SMILES: OC(=O)C1CCCCN1Cc1ccncc1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)11-3-1-2-8-14(11)9-10-4-6-13-7-5-10/h4-7,11H,1-3,8-9H2,(H,15,16)
• InChIKey: PTRJRQVGESTROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)piperidine-2-carboxylic acid
• Synonyms: 1-(pyridin-4-ylmethyl)piperidine-2-carboxylic acid

Database IDs

• CAS Number: 1024612-64-3
• MDL Number: MFCD05174647
• PubChem SID: 164335817
• PubChem CID: 3930418

CALCULATED PROPERTIES

• Acid pKa: 1.3533515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4953451
• LogD (pH = 7.4): -1.4964756
• Log P: -1.4935405
• Molar Refractivity: 60.4157 cm^3
• Polarizability: 23.628447 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%