piperidin-3-yl pyridine-4-carboxylate hydrochloride

• ChemBase ID: 45573
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(OC1CNCCC1)c1ccncc1.Cl
• Canonical SMILES: O=C(c1ccncc1)OC1CCCNC1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-11(9-3-6-12-7-4-9)15-10-2-1-5-13-8-10;/h3-4,6-7,10,13H,1-2,5,8H2;1H
• InChIKey: MXKXALIQVSLLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559640
• PubChem SID: 162050336
• PubChem CID: 53409785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2699416
• LogD (pH = 7.4): -0.98772585
• Log P: 0.8602115
• Molar Refractivity: 55.862 cm^3
• Polarizability: 22.018894 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