2-[4-(cyclohexylmethyl)-1-(2-phenylethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 849690
• Molecular Formular: C21H34N2O
• Molecular Mass: 330.50746
• Monoisotopic Mass: 330.26711372
• SMILES: N1(C(CN(CC2CCCCC2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C21H34N2O/c24-16-12-21-18-22(17-20-9-5-2-6-10-20)14-15-23(21)13-11-19-7-3-1-4-8-19/h1,3-4,7-8,20-21,24H,2,5-6,9-18H2
• InChIKey: HBGGKDSZEPWTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclohexylmethyl)-1-(2-phenylethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(cyclohexylmethyl)-1-(2-phenylethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(cyclohexylmethyl)-1-(2-phenylethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22094525
• LogD (pH = 7.4): 1.5571564
• Log P: 3.5943315
• Molar Refractivity: 101.9787 cm^3
• Polarizability: 40.129383 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -2.64
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7