1-(oxan-4-yl)piperazine hydrate dihydrochloride

• ChemBase ID: 310280
• Molecular Formular: C9H22Cl2N2O2
• Molecular Mass: 261.18918
• Monoisotopic Mass: 260.10583331
• SMILES: N1(C2CCOCC2)CCNCC1.Cl.Cl.O
• Canonical SMILES: N1CCN(CC1)C1CCOCC1.O.Cl.Cl
• InChI: InChI=1S/C9H18N2O.2ClH.H2O/c1-7-12-8-2-9(1)11-5-3-10-4-6-11;;;/h9-10H,1-8H2;2*1H;1H2
• InChIKey: SHUKSGJZEFIQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)piperazine hydrate dihydrochloride
• IUPAC Traditional name: 1-(oxan-4-yl)piperazine hydrate dihydrochloride
• Synonyms: 1-(tetrahydro-2H-pyran-4-yl)piperazine dihydrochloride hydrate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.965951
• LogD (pH = 7.4): -2.7107954
• Log P: -0.3845728
• Molar Refractivity: 49.219 cm^3
• Polarizability: 19.593437 Å^3
• Polar Surface Area: 24.5 Å^2