piperidin-3-ylmethyl pyridine-3-carboxylate hydrochloride

• ChemBase ID: 45894
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(c1cnccc1)OCC1CNCCC1.Cl
• Canonical SMILES: O=C(c1cccnc1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c15-12(11-4-2-6-14-8-11)16-9-10-3-1-5-13-7-10;/h2,4,6,8,10,13H,1,3,5,7,9H2;1H
• InChIKey: YMBNDEOQADVYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-ylmethyl pyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: piperidin-3-ylmethyl pyridine-3-carboxylate hydrochloride
• Synonyms: 3-Piperidinylmethyl nicotinate hydrochloride

Database IDs

• MDL Number: MFCD13559855
• PubChem SID: 162050657
• PubChem CID: 53409806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3263886
• LogD (pH = 7.4): -1.8087391
• Log P: 0.904966
• Molar Refractivity: 60.802 cm^3
• Polarizability: 23.857737 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false