[2-(piperazin-1-ylmethyl)cyclohexyl]methanol

• ChemBase ID: 21875
• Molecular Formular: C12H24N2O
• Molecular Mass: 212.33176
• Monoisotopic Mass: 212.1888634
• SMILES: N1(CC2C(CO)CCCC2)CCNCC1
• Canonical SMILES: OCC1CCCCC1CN1CCNCC1
• InChI: InChI=1S/C12H24N2O/c15-10-12-4-2-1-3-11(12)9-14-7-5-13-6-8-14/h11-13,15H,1-10H2
• InChIKey: YYEKXUHZBSLXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperazin-1-ylmethyl)cyclohexyl]methanol
• IUPAC Traditional name: [2-(piperazin-1-ylmethyl)cyclohexyl]methanol
• Synonyms: [2-(1-Piperazinylmethyl)cyclohexyl]methanol

Database IDs

• MDL Number: MFCD08559367
• PubChem SID: 160985182
• PubChem CID: 16641269

CALCULATED PROPERTIES

• Acid pKa: 15.460669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.640721
• LogD (pH = 7.4): -1.5388367
• Log P: 0.6968186
• Molar Refractivity: 62.8888 cm^3
• Polarizability: 25.049826 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false