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

• ChemBase ID: 759731
• Molecular Formular: C20H23FN4OS
• Molecular Mass: 386.4862232
• Monoisotopic Mass: 386.1576606
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H23FN4OS/c21-18-4-2-1-3-16(18)13-25-9-8-24(14-17(25)7-10-26)12-15-5-6-19-20(11-15)23-27-22-19/h1-6,11,17,26H,7-10,12-14H2
• InChIKey: HRJTVCYIBDJLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2211521
• LogD (pH = 7.4): 2.854185
• Log P: 3.202191
• Molar Refractivity: 106.7901 cm^3
• Polarizability: 41.705025 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: 3.75
• LOG S: -1.65
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6