4-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 836863
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H25N3O4S/c1-13-12-18(14-6-3-4-7-15(14)23-2)9-10-19(13)16(20)8-5-11-24(17,21)22/h3-4,6-7,13H,5,8-12H2,1-2H3,(H2,17,21,22)
• InChIKey: HLMAKSVNSVLLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25778982
• LogD (pH = 7.4): 0.25812623
• Log P: 0.25815
• Molar Refractivity: 92.7759 cm^3
• Polarizability: 36.402573 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: 0.46
• LOG S: -2.19
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6