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

• ChemBase ID: 314931
• Molecular Formular: C18H22N4OS2
• Molecular Mass: 374.52348
• Monoisotopic Mass: 374.12350334
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H22N4OS2/c23-7-3-16-12-21(5-6-22(16)11-15-4-8-24-13-15)10-14-1-2-17-18(9-14)20-25-19-17/h1-2,4,8-9,13,16,23H,3,5-7,10-12H2
• InChIKey: MWEKLXCIPCMJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45757097
• LogD (pH = 7.4): 2.2098114
• Log P: 2.839931
• Molar Refractivity: 103.6795 cm^3
• Polarizability: 40.703686 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: 3.26
• LOG S: -1.74
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6