[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol dihydrochloride

• ChemBase ID: 55317
• Molecular Formular: C12H20Cl2N2O
• Molecular Mass: 279.206
• Monoisotopic Mass: 278.09526863
• SMILES: N1(CC(CO)CCC1)Cc1ncccc1.Cl.Cl
• Canonical SMILES: OCC1CCCN(C1)Cc1ccccn1.Cl.Cl
• InChI: InChI=1S/C12H18N2O.2ClH/c15-10-11-4-3-7-14(8-11)9-12-5-1-2-6-13-12;;/h1-2,5-6,11,15H,3-4,7-10H2;2*1H
• InChIKey: VSJLVLCGLVYPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol dihydrochloride
• IUPAC Traditional name: [1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol dihydrochloride
• Synonyms: [1-(Pyridin-2-ylmethyl)piperidin-3-yl]methanol dihydrochloride

Database IDs

• MDL Number: MFCD13857471
• PubChem SID: 162060080
• PubChem CID: 56773550

CALCULATED PROPERTIES

• Acid pKa: 15.431445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6508743
• LogD (pH = 7.4): 0.07280357
• Log P: 0.5986591
• Molar Refractivity: 60.3651 cm^3
• Polarizability: 23.736206 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false