3-(piperidin-3-ylmethyl)pyridine dihydrochloride

• ChemBase ID: 76412
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: N1CC(Cc2cccnc2)CCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)Cc1cccnc1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-3-10(8-12-5-1)7-11-4-2-6-13-9-11;;/h1,3,5,8,11,13H,2,4,6-7,9H2;2*1H
• InChIKey: CWRIVWTUKKQUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-ylmethyl)pyridine dihydrochloride
• IUPAC Traditional name: 3-(piperidin-3-ylmethyl)pyridine dihydrochloride
• Synonyms: 3-[(Pyridin-3-yl)methyl]piperidine dihydrochloride; 3-[(Piperidin-3-yl)methyl]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD04117751
• PubChem SID: 162041317
• PubChem CID: 17749770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.087428
• LogD (pH = 7.4): -1.2641102
• Log P: 1.3831607
• Molar Refractivity: 53.8461 cm^3
• Polarizability: 21.220058 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/Store under Argon