4-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 790436
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: C1(=O)N(CCN(C1C)Cc1cc2c(nsn2)cc1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C16H22N4OS/c1-11(2)9-20-7-6-19(12(3)16(20)21)10-13-4-5-14-15(8-13)18-22-17-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: SXQFUZPPIFPCTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• Synonyms: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-isobutyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.488523
• LogD (pH = 7.4): 2.8120356
• Log P: 2.818207
• Molar Refractivity: 89.0524 cm^3
• Polarizability: 35.207985 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: 2.5
• LOG S: -3.66
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4