2-{4-[(3,4-dimethylphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 512245
• Molecular Formular: C20H34N2O
• Molecular Mass: 318.49676
• Monoisotopic Mass: 318.26711372
• SMILES: N1(C(CN(Cc2cc(c(cc2)C)C)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H34N2O/c1-16-6-7-18(12-17(16)2)13-21-9-10-22(15-20(3,4)5)19(14-21)8-11-23/h6-7,12,19,23H,8-11,13-15H2,1-5H3
• InChIKey: YPKCDBZOFAVJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,4-dimethylphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3,4-dimethylphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-(3,4-dimethylbenzyl)-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.7034 cm^3
• Polarizability: 38.938763 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): 0.60177404
• LogD (pH = 7.4): 2.1599653
• Log P: 3.8405337

供应商提供(Chembridge)

• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.8
• LOG S: -1.8