4-(piperidin-4-ylmethyl)pyridine dihydrochloride

• ChemBase ID: 76320
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: N1CCC(Cc2ccncc2)CC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)Cc1ccncc1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-5-12-6-2-10(1)9-11-3-7-13-8-4-11;;/h1-2,5-6,11,13H,3-4,7-9H2;2*1H
• InChIKey: QMJFVPHRYVOBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-ylmethyl)pyridine dihydrochloride
• IUPAC Traditional name: 4-(piperidin-4-ylmethyl)pyridine dihydrochloride
• Synonyms: 4-Piperidin-4-ylmethylpyridine dihydrochloride

Database IDs

• MDL Number: MFCD03840136
• PubChem SID: 162041226
• PubChem CID: 17998840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2686555
• LogD (pH = 7.4): -1.476979
• Log P: 1.305207
• Molar Refractivity: 53.9231 cm^3
• Polarizability: 21.218624 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful