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

• ChemBase ID: 768312
• Molecular Formular: C18H17FN4OS
• Molecular Mass: 356.4171832
• Monoisotopic Mass: 356.1107104
• SMILES: c12c(nsn1)ccc(c2)CN1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H17FN4OS/c19-15-3-1-2-13(8-15)11-23-7-6-22(12-18(23)24)10-14-4-5-16-17(9-14)21-25-20-16/h1-5,8-9H,6-7,10-12H2
• InChIKey: FQAMYHVPHSTCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one
• Synonyms: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(3-fluorobenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6614215
• LogD (pH = 7.4): 2.8689094
• Log P: 2.8723145
• Molar Refractivity: 95.6433 cm^3
• Polarizability: 37.094727 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -3.85
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4