3-(piperidine-4-carbonyl)pyridine hydrochloride

• ChemBase ID: 31021
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(c1cnccc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(c1cccnc1)C1CCNCC1.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c14-11(9-3-6-12-7-4-9)10-2-1-5-13-8-10;/h1-2,5,8-9,12H,3-4,6-7H2;1H
• InChIKey: VHMXLGUEKBKKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-4-carbonyl)pyridine hydrochloride
• IUPAC Traditional name: 3-(piperidine-4-carbonyl)pyridine hydrochloride
• Synonyms: Piperidin-4-yl-pyridin-3-yl-methanone hydrochloride

Database IDs

• MDL Number: MFCD11506539
• PubChem SID: 160994328
• PubChem CID: 46736476

CALCULATED PROPERTIES

• Acid pKa: 16.051247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8128734
• LogD (pH = 7.4): -2.1505752
• Log P: 0.4167988
• Molar Refractivity: 54.7355 cm^3
• Polarizability: 21.328493 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false