piperidin-4-ylmethyl pyridine-3-carboxylate hydrochloride

• ChemBase ID: 45895
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(c1cnccc1)OCC1CCNCC1.Cl
• Canonical SMILES: O=C(c1cccnc1)OCC1CCNCC1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c15-12(11-2-1-5-14-8-11)16-9-10-3-6-13-7-4-10;/h1-2,5,8,10,13H,3-4,6-7,9H2;1H
• InChIKey: IQILHYIBSWFMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-ylmethyl pyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: piperidin-4-ylmethyl pyridine-3-carboxylate hydrochloride
• Synonyms: 4-Piperidinylmethyl nicotinate hydrochloride

Database IDs

• MDL Number: MFCD13559856
• PubChem SID: 162050658
• PubChem CID: 53410157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3701594
• LogD (pH = 7.4): -1.9072671
• Log P: 0.8634093
• Molar Refractivity: 60.9008 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