4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 443580
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: N1(C(CN(C(=O)CCCS(=O)(=O)N)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H27N3O4S/c1-17(2)13-19(16(21)9-6-12-25(18,22)23)10-11-20(17)14-7-4-5-8-15(14)24-3/h4-5,7-8H,6,9-13H2,1-3H3,(H2,18,22,23)
• InChIKey: YBLHLOXMRRQCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5384877
• LogD (pH = 7.4): 0.53870445
• Log P: 0.5387267
• Molar Refractivity: 97.4141 cm^3
• Polarizability: 38.235302 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.75
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6