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

• ChemBase ID: 549850
• Molecular Formular: C15H32N2O
• Molecular Mass: 256.42738
• Monoisotopic Mass: 256.25146365
• SMILES: N1(C(CN(CC(C)(C)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)CC(C)(C)C
• InChI: InChI=1S/C15H32N2O/c1-13(2)10-17-8-7-16(12-15(3,4)5)11-14(17)6-9-18/h13-14,18H,6-12H2,1-5H3
• InChIKey: YWLWBJADSCHDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 78.7526 cm^3
• Polarizability: 31.318947 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95595205
• LogD (pH = 7.4): 0.5467477
• Log P: 2.3335211

供应商提供(Chembridge)

• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -0.67