piperidin-4-yl pyridine-3-carboxylate hydrochloride

• ChemBase ID: 45892
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(c1cnccc1)OC1CCNCC1.Cl
• Canonical SMILES: O=C(c1cccnc1)OC1CCNCC1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-11(9-2-1-5-13-8-9)15-10-3-6-12-7-4-10;/h1-2,5,8,10,12H,3-4,6-7H2;1H
• InChIKey: KVNOMYVDJADGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-yl pyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: piperidin-4-yl pyridine-3-carboxylate hydrochloride
• Synonyms: 4-Piperidinyl nicotinate hydrochloride

Database IDs

• MDL Number: MFCD13559853
• PubChem SID: 162050655
• PubChem CID: 53410139

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8191786
• LogD (pH = 7.4): -2.127343
• Log P: 0.40280855
• Molar Refractivity: 56.0828 cm^3
• Polarizability: 22.018831 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false