2-(piperidin-4-ylmethyl)pyridine dihydrochloride

• ChemBase ID: 62038
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: N1CCC(Cc2ncccc2)CC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)Cc1ccccn1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-2-6-13-11(3-1)9-10-4-7-12-8-5-10;;/h1-3,6,10,12H,4-5,7-9H2;2*1H
• InChIKey: VJRYOBIUFQEAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-ylmethyl)pyridine dihydrochloride
• IUPAC Traditional name: 2-(piperidin-4-ylmethyl)pyridine dihydrochloride
• Synonyms: 2-Piperidin-4-ylmethyl-pyridine dihydrochloride; 4-(Pyridin-2-ylmethyl)piperidine dihydrochloride; 2-(Piperidin-4-ylmethyl)pyridine dihydrochloride

Database IDs

• MDL Number: MFCD03840134
• PubChem SID: 162027777
• PubChem CID: 17998838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3646631
• LogD (pH = 7.4): -1.601423
• Log P: 1.1791229
• Molar Refractivity: 53.4993 cm^3
• Polarizability: 21.220594 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false