1-methyl-4-[1-(piperidin-4-yl)ethyl]piperazine dihydrate trihydrochloride

• ChemBase ID: 143680
• Molecular Formular: C12H32Cl3N3O2
• Molecular Mass: 356.76038
• Monoisotopic Mass: 355.15601032
• SMILES: CC(C1CCNCC1)N1CCN(CC1)C.O.O.Cl.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)C(C1CCNCC1)C.O.O.Cl.Cl.Cl
• InChI: InChI=1S/C12H25N3.3ClH.2H2O/c1-11(12-3-5-13-6-4-12)15-9-7-14(2)8-10-15;;;;;/h11-13H,3-10H2,1-2H3;3*1H;2*1H2
• InChIKey: HUXAUIFWJVKHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[1-(piperidin-4-yl)ethyl]piperazine dihydrate trihydrochloride
• IUPAC Traditional name: 1-methyl-4-[1-(piperidin-4-yl)ethyl]piperazine dihydrate trihydrochloride
• Synonyms: 1-Methyl-4-(1-piperidin-4-ylethyl)piperazine trihydrochloride dihydrate

Database IDs

• MDL Number: MFCD11841227
• PubChem SID: 162237897
• PubChem CID: 45595271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.095638
• LogD (pH = 7.4): -4.484433
• Log P: 0.558223
• Molar Refractivity: 65.4314 cm^3
• Polarizability: 25.977915 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H32Cl3N3O2

DETAILS

Sigma Aldrich - CBR00602

Other Notes
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