2-(1-cyclohexylpiperazin-2-yl)ethan-1-ol

• ChemBase ID: 54765
• Molecular Formular: C12H24N2O
• Molecular Mass: 212.33176
• Monoisotopic Mass: 212.1888634
• SMILES: C1NCCN(C1CCO)C1CCCCC1
• Canonical SMILES: OCCC1CNCCN1C1CCCCC1
• InChI: InChI=1S/C12H24N2O/c15-9-6-12-10-13-7-8-14(12)11-4-2-1-3-5-11/h11-13,15H,1-10H2
• InChIKey: KXGXHRWDZAWKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclohexylpiperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-cyclohexylpiperazin-2-yl)ethanol
• Synonyms: 2-(1-Cyclohexyl-2-piperazinyl)ethanol

Database IDs

• MDL Number: MFCD16885711
• PubChem SID: 162059528
• PubChem CID: 45382075

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5698721
• LogD (pH = 7.4): -1.7564975
• Log P: 0.88313645
• Molar Refractivity: 62.5856 cm^3
• Polarizability: 25.049826 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -0.9
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false