2-(piperidin-4-yl)ethyl pyridine-3-carboxylate hydrochloride

• ChemBase ID: 45896
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(c1cnccc1)OCCC1CCNCC1.Cl
• Canonical SMILES: O=C(c1cccnc1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c16-13(12-2-1-6-15-10-12)17-9-5-11-3-7-14-8-4-11;/h1-2,6,10-11,14H,3-5,7-9H2;1H
• InChIKey: QPCDYCATLKYGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)ethyl pyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)ethyl pyridine-3-carboxylate hydrochloride
• Synonyms: 2-(4-Piperidinyl)ethyl nicotinate hydrochloride

Database IDs

• MDL Number: MFCD13559857
• PubChem SID: 162050659
• PubChem CID: 53408771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0037098
• LogD (pH = 7.4): -1.5451987
• Log P: 1.2300242
• Molar Refractivity: 65.5788 cm^3
• Polarizability: 25.69765 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false