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

• ChemBase ID: 412397
• Molecular Formular: C18H36N2O
• Molecular Mass: 296.49124
• Monoisotopic Mass: 296.28276378
• SMILES: N1(C(CN(CC2CCCCC2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)CC1CCCCC1
• InChI: InChI=1S/C18H36N2O/c1-18(2,3)15-20-11-10-19(14-17(20)9-12-21)13-16-7-5-4-6-8-16/h16-17,21H,4-15H2,1-3H3
• InChIKey: VISXZZQCSWXEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16093104
• LogD (pH = 7.4): 1.2101842
• Log P: 3.2035012
• Molar Refractivity: 90.7534 cm^3
• Polarizability: 36.118763 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -1.83
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6