4-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 558471
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: C1(=O)N(CCN(C1C)C(=O)CCCS(=O)(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23N3O5S/c1-12-16(21)19(13-5-7-14(24-2)8-6-13)10-9-18(12)15(20)4-3-11-25(17,22)23/h5-8,12H,3-4,9-11H2,1-2H3,(H2,17,22,23)
• InChIKey: GPXVRTWEAPFHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.72307456
• LogD (pH = 7.4): -0.72309345
• Log P: -0.7230742
• Molar Refractivity: 91.8112 cm^3
• Polarizability: 36.50614 Å^3
• Polar Surface Area: 110.01 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: -0.22
• LOG S: -3.02
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 6