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

• ChemBase ID: 710870
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H26N4OS/c1-13(2)10-21-7-6-20(12-15(21)5-8-22)11-14-3-4-16-17(9-14)19-23-18-16/h3-4,9,13,15,22H,5-8,10-12H2,1-2H3
• InChIKey: NQMSEMWKMFMNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6301025
• LogD (pH = 7.4): 0.9556115
• Log P: 2.5793192
• Molar Refractivity: 95.7053 cm^3
• Polarizability: 37.991547 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: 3.38
• LOG S: -0.93
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5