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

• ChemBase ID: 45898
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(c1cnccc1)OCCC1NCCCC1.Cl
• Canonical SMILES: O=C(c1cccnc1)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c16-13(11-4-3-7-14-10-11)17-9-6-12-5-1-2-8-15-12;/h3-4,7,10,12,15H,1-2,5-6,8-9H2;1H
• InChIKey: HFIHMIYOTLSNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559859
• PubChem SID: 162050661
• PubChem CID: 53408718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8689526
• LogD (pH = 7.4): -1.4093372
• Log P: 1.3647399
• Molar Refractivity: 65.3284 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