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

• ChemBase ID: 18640
• Molecular Formular: C12H25N3
• Molecular Mass: 211.347
• Monoisotopic Mass: 211.20484782
• SMILES: N1(CCC2NCCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1
• InChI: InChI=1S/C12H25N3/c1-14-8-10-15(11-9-14)7-5-12-4-2-3-6-13-12/h12-13H,2-11H2,1H3
• InChIKey: LAJJJUTXUOFUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 856843-58-8
• MDL Number: MFCD00854097
• PubChem SID: 160981947
• PubChem CID: 4914499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.2642407
• LogD (pH = 7.4): -3.1284215
• Log P: 0.64297855
• Molar Refractivity: 65.4402 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