1-(naphthalen-2-yloxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride

• ChemBase ID: 30707
• Molecular Formular: C17H24Cl2N2O2
• Molecular Mass: 359.29066
• Monoisotopic Mass: 358.12148338
• SMILES: N1(CC(COc2cc3c(cc2)cccc3)O)CCNCC1.Cl.Cl
• Canonical SMILES: OC(CN1CCNCC1)COc1ccc2c(c1)cccc2.Cl.Cl
• InChI: InChI=1S/C17H22N2O2.2ClH/c20-16(12-19-9-7-18-8-10-19)13-21-17-6-5-14-3-1-2-4-15(14)11-17;;/h1-6,11,16,18,20H,7-10,12-13H2;2*1H
• InChIKey: JYXOXOTZWAFZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-yloxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• IUPAC Traditional name: 1-(naphthalen-2-yloxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• Synonyms: 1-(Naphthalen-2-yloxy)-3-piperazin-1-yl-propan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD11506495
• PubChem SID: 160994014
• PubChem CID: 46736440

CALCULATED PROPERTIES

• Acid pKa: 14.078936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5072708
• LogD (pH = 7.4): -0.17900579
• Log P: 1.6574326
• Molar Refractivity: 83.7084 cm^3
• Polarizability: 34.385784 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