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

• ChemBase ID: 702598
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c12c(nsn1)ccc(c2)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H20N4O2S/c1-25-16-4-2-3-14(9-16)12-23-8-7-22(13-19(23)24)11-15-5-6-17-18(10-15)21-26-20-17/h2-6,9-10H,7-8,11-13H2,1H3
• InChIKey: ZBDAFGHXYAAMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3474863
• LogD (pH = 7.4): 2.5682564
• Log P: 2.5719414
• Molar Refractivity: 101.8901 cm^3
• Polarizability: 39.951 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -3.82
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5