[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol dihydrochloride

• ChemBase ID: 55311
• Molecular Formular: C12H20Cl2N2O
• Molecular Mass: 279.206
• Monoisotopic Mass: 278.09526863
• SMILES: N1(Cc2cnccc2)CCC(CC1)CO.Cl.Cl
• Canonical SMILES: OCC1CCN(CC1)Cc1cccnc1.Cl.Cl
• InChI: InChI=1S/C12H18N2O.2ClH/c15-10-11-3-6-14(7-4-11)9-12-2-1-5-13-8-12;;/h1-2,5,8,11,15H,3-4,6-7,9-10H2;2*1H
• InChIKey: LUBUMPSKESNHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol dihydrochloride
• IUPAC Traditional name: [1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol dihydrochloride
• Synonyms: [1-(Pyridin-3-ylmethyl)piperidin-4-yl]methanol dihydrochloride

Database IDs

• CAS Number: 934570-59-9
• MDL Number: MFCD13857473
• PubChem SID: 162060074
• PubChem CID: 54759130

CALCULATED PROPERTIES

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2873206
• LogD (pH = 7.4): -0.519009
• Log P: 0.4756305
• Molar Refractivity: 60.9861 cm^3
• Polarizability: 23.735353 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