1-(pyridin-4-yl)piperidine-4-carboxylic acid dihydrochloride

• ChemBase ID: 262215
• Molecular Formular: C11H16Cl2N2O2
• Molecular Mass: 279.16294
• Monoisotopic Mass: 278.05888312
• SMILES: N1(c2ccncc2)CCC(C(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C11H14N2O2.2ClH/c14-11(15)9-3-7-13(8-4-9)10-1-5-12-6-2-10;;/h1-2,5-6,9H,3-4,7-8H2,(H,14,15);2*1H
• InChIKey: NXHPPUXRFOXSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)piperidine-4-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-(pyridin-4-yl)piperidine-4-carboxylic acid dihydrochloride
• Synonyms: 1-(pyridin-4-yl)piperidine-4-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD13195839
• PubChem SID: 164318125
• PubChem CID: 45792000

CALCULATED PROPERTIES

• Acid pKa: 4.1630526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2650155
• LogD (pH = 7.4): -0.29778886
• Log P: -0.27435473
• Molar Refractivity: 56.7116 cm^3
• Polarizability: 21.413012 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%