5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 557614
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c12c(nsn1)ccc(c2)CN1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H22N4OS/c1-14-12-23(16-4-6-17(24-2)7-5-16)10-9-22(14)13-15-3-8-18-19(11-15)21-25-20-18/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: CSVGMTNRXHIILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.28941
• LogD (pH = 7.4): 3.8160975
• Log P: 4.055415
• Molar Refractivity: 102.5137 cm^3
• Polarizability: 39.89141 Å^3
• Polar Surface Area: 41.49 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: 3.36
• LOG S: -3.65
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4