2-[1-(cyclohexylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 384050
• Molecular Formular: C13H26N2O
• Molecular Mass: 226.35834
• Monoisotopic Mass: 226.20451346
• SMILES: N1(CC2CCCCC2)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1CC1CCCCC1
• InChI: InChI=1S/C13H26N2O/c16-9-6-13-10-14-7-8-15(13)11-12-4-2-1-3-5-12/h12-14,16H,1-11H2
• InChIKey: RMMAECHLDBFVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(cyclohexylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2387466
• LogD (pH = 7.4): -1.3380327
• Log P: 1.1981492
• Molar Refractivity: 67.3164 cm^3
• Polarizability: 26.893944 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -1.47
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4