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

• ChemBase ID: 544451
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H28N4OS/c27-14-10-20-17-25(16-19-8-9-21-22(15-19)24-28-23-21)12-13-26(20)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,27H,4,7,10-14,16-17H2
• InChIKey: NSBPRMHSUAOLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7758094
• LogD (pH = 7.4): 2.4849832
• Log P: 3.792719
• Molar Refractivity: 115.9297 cm^3
• Polarizability: 45.68427 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.3
• LOG S: -2.69
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 8