2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 697656
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H26N4OS/c1-16-4-2-3-5-18(16)14-25-10-9-24(15-19(25)8-11-26)13-17-6-7-20-21(12-17)23-27-22-20/h2-7,12,19,26H,8-11,13-15H2,1H3
• InChIKey: UUXHVCWRNRBPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7182221
• LogD (pH = 7.4): 2.4737945
• Log P: 3.5729105
• Molar Refractivity: 111.6149 cm^3
• Polarizability: 43.835785 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.06
• LOG S: -1.87
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6