4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase ID: 314703
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: C1(=O)N(CCN(C1C)Cc1cc2c(nsn2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H20N4O2S/c1-13-19(24)23(15-4-6-16(25-2)7-5-15)10-9-22(13)12-14-3-8-17-18(11-14)21-26-20-17/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: PBGXPDSIMONNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.567003
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8195221
• LogD (pH = 7.4): 3.0698514
• Log P: 3.0741909
• Molar Refractivity: 101.549 cm^3
• Polarizability: 39.94069 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -4.19
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4