2-{4-[(2-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 518374
• Molecular Formular: C18H30N2O
• Molecular Mass: 290.4436
• Monoisotopic Mass: 290.23581359
• SMILES: N1(C(CN(Cc2c(C)cccc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccccc1C
• InChI: InChI=1S/C18H30N2O/c1-15(2)12-20-10-9-19(14-18(20)8-11-21)13-17-7-5-4-6-16(17)3/h4-7,15,18,21H,8-14H2,1-3H3
• InChIKey: FHEORWDDWWSIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-isobutyl-4-(2-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34703162
• LogD (pH = 7.4): 1.138488
• Log P: 2.9491115
• Molar Refractivity: 90.2641 cm^3
• Polarizability: 35.3268 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: 3.99
• LOG S: -1.22
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5