1-methyl-4-[2-(piperidin-3-yl)ethyl]piperazine dihydrochloride

• ChemBase ID: 48104
• Molecular Formular: C12H27Cl2N3
• Molecular Mass: 284.26888
• Monoisotopic Mass: 283.15820324
• SMILES: N1(CCC2CNCCC2)CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)CCC1CCCNC1.Cl.Cl
• InChI: InChI=1S/C12H25N3.2ClH/c1-14-7-9-15(10-8-14)6-4-12-3-2-5-13-11-12;;/h12-13H,2-11H2,1H3;2*1H
• InChIKey: PAAPVRYXJTWYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[2-(piperidin-3-yl)ethyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-methyl-4-[2-(piperidin-3-yl)ethyl]piperazine dihydrochloride
• Synonyms: 1-Methyl-4-[2-(3-piperidinyl)ethyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD13561646
• PubChem SID: 162052867
• PubChem CID: 56831668

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.881763
• LogD (pH = 7.4): -3.9419837
• Log P: 0.5862166
• Molar Refractivity: 65.6136 cm^3
• Polarizability: 25.977915 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false