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

• ChemBase ID: 473840
• Molecular Formular: C19H32N2OS
• Molecular Mass: 336.53518
• Monoisotopic Mass: 336.22353465
• SMILES: N1(C(CN(Cc2ccc(SC)cc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H32N2OS/c1-19(2,3)15-21-11-10-20(14-17(21)9-12-22)13-16-5-7-18(23-4)8-6-16/h5-8,17,22H,9-15H2,1-4H3
• InChIKey: YOFZKULZUAEGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-dimethylpropyl)-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2,2-dimethylpropyl)-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-{1-(2,2-dimethylpropyl)-4-[4-(methylthio)benzyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24663062
• LogD (pH = 7.4): 1.8461105
• Log P: 3.4419081
• Molar Refractivity: 102.3799 cm^3
• Polarizability: 40.282486 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -1.85
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6