2-{4-[2-(piperidin-2-yl)ethyl]piperazin-1-yl}ethan-1-ol dihydrochloride

• ChemBase ID: 48085
• Molecular Formular: C13H29Cl2N3O
• Molecular Mass: 314.29486
• Monoisotopic Mass: 313.16876792
• SMILES: N1(CCC2NCCCC2)CCN(CC1)CCO.Cl.Cl
• Canonical SMILES: OCCN1CCN(CC1)CCC1CCCCN1.Cl.Cl
• InChI: InChI=1S/C13H27N3O.2ClH/c17-12-11-16-9-7-15(8-10-16)6-4-13-3-1-2-5-14-13;;/h13-14,17H,1-12H2;2*1H
• InChIKey: PTMPKVGFMJOSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(piperidin-2-yl)ethyl]piperazin-1-yl}ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-{4-[2-(piperidin-2-yl)ethyl]piperazin-1-yl}ethanol dihydrochloride
• Synonyms: 2-{4-[2-(2-Piperidinyl)ethyl]-1-piperazinyl}-1-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD13561627
• PubChem SID: 162052848
• PubChem CID: 53408971

CALCULATED PROPERTIES

• Acid pKa: 15.5931015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.781299
• LogD (pH = 7.4): -3.6511288
• Log P: -0.047123443
• Molar Refractivity: 71.7325 cm^3
• Polarizability: 28.418837 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false