1-(cyclohexyloxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride

• ChemBase ID: 30714
• Molecular Formular: C13H28Cl2N2O2
• Molecular Mass: 315.27962
• Monoisotopic Mass: 314.15278351
• SMILES: N1(CC(COC2CCCCC2)O)CCNCC1.Cl.Cl
• Canonical SMILES: OC(CN1CCNCC1)COC1CCCCC1.Cl.Cl
• InChI: InChI=1S/C13H26N2O2.2ClH/c16-12(10-15-8-6-14-7-9-15)11-17-13-4-2-1-3-5-13;;/h12-14,16H,1-11H2;2*1H
• InChIKey: HMVIZIIUVPCYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexyloxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• IUPAC Traditional name: 1-(cyclohexyloxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• Synonyms: 1-Cyclohexyloxy-3-piperazin-1-yl-propan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD11506498
• PubChem SID: 160994021
• PubChem CID: 46736443

CALCULATED PROPERTIES

• Acid pKa: 14.097355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4261396
• LogD (pH = 7.4): -1.0873091
• Log P: 0.7762012
• Molar Refractivity: 68.7637 cm^3
• Polarizability: 27.579607 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false