5-methyl-2-(piperidin-4-ylmethyl)pyridine dihydrochloride

• ChemBase ID: 63068
• Molecular Formular: C12H20Cl2N2
• Molecular Mass: 263.2066
• Monoisotopic Mass: 262.10035401
• SMILES: n1c(CC2CCNCC2)ccc(c1)C.Cl.Cl
• Canonical SMILES: Cc1ccc(nc1)CC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H18N2.2ClH/c1-10-2-3-12(14-9-10)8-11-4-6-13-7-5-11;;/h2-3,9,11,13H,4-8H2,1H3;2*1H
• InChIKey: KWANAVQGADQPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(piperidin-4-ylmethyl)pyridine dihydrochloride
• IUPAC Traditional name: 5-methyl-2-(piperidin-4-ylmethyl)pyridine dihydrochloride
• Synonyms: 5-Methyl-2-piperidin-4-ylmethyl-pyridine dihydrochloride

Database IDs

• MDL Number: MFCD21606287
• PubChem SID: 162028807
• PubChem CID: 71299011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1025333
• LogD (pH = 7.4): -1.0978663
• Log P: 1.6925443
• Molar Refractivity: 58.5405 cm^3
• Polarizability: 22.986986 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false