2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 548143
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c12c(CN3CC(N(CC(C)(C)C)CC3)CCO)cccc1non2
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cccc2c1non2
• InChI: InChI=1S/C18H28N4O2/c1-18(2,3)13-22-9-8-21(12-15(22)7-10-23)11-14-5-4-6-16-17(14)20-24-19-16/h4-6,15,23H,7-13H2,1-3H3
• InChIKey: SQUUDQZDIYTEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0347553
• LogD (pH = 7.4): 0.56257993
• Log P: 2.1637137
• Molar Refractivity: 95.6978 cm^3
• Polarizability: 38.0136 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.56
• LOG S: -0.46
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6