piperidin-3-yl pyridine-3-carboxylate hydrochloride

• ChemBase ID: 45891
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(c1cnccc1)OC1CNCCC1.Cl
• Canonical SMILES: O=C(c1cccnc1)OC1CCCNC1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-11(9-3-1-5-12-7-9)15-10-4-2-6-13-8-10;/h1,3,5,7,10,13H,2,4,6,8H2;1H
• InChIKey: ZGFBLNATAXQBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559852
• PubChem SID: 162050654
• PubChem CID: 53409787

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.98771167
• Log P: 0.8602115
• Molar Refractivity: 55.862 cm^3
• Polarizability: 22.018822 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2688444

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false