N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 378520
• Molecular Formular: C21H22FN5O2S
• Molecular Mass: 427.4950832
• Monoisotopic Mass: 427.14782419
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C21H22FN5O2S/c1-26(12-15-4-7-17-18(10-15)25-30-24-17)20(28)11-19-21(29)23-8-9-27(19)13-14-2-5-16(22)6-3-14/h2-7,10,19H,8-9,11-13H2,1H3,(H,23,29)
• InChIKey: JAPNOTQIACHSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4844885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6597477
• LogD (pH = 7.4): 2.2019932
• Log P: 2.2160003
• Molar Refractivity: 112.8915 cm^3
• Polarizability: 43.849953 Å^3
• Polar Surface Area: 78.43 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: 2.99
• LOG S: -1.57
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6