4-benzyl-3-{2-[4-(ethanesulfonyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase ID: 818284
• Molecular Formular: C19H28N4O4S
• Molecular Mass: 408.51502
• Monoisotopic Mass: 408.1831264
• SMILES: S(=O)(=O)(N1CCN(C(=O)CC2N(Cc3ccccc3)CCNC2=O)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C19H28N4O4S/c1-2-28(26,27)23-12-10-21(11-13-23)18(24)14-17-19(25)20-8-9-22(17)15-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3,(H,20,25)
• InChIKey: IGYUPWFAEAASQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-{2-[4-(ethanesulfonyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC Traditional name: 4-benzyl-3-{2-[4-(ethanesulfonyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• Synonyms: 4-benzyl-3-{2-[4-(ethylsulfonyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8119104
• LogD (pH = 7.4): -0.77545017
• Log P: -0.71675384
• Molar Refractivity: 106.3748 cm^3
• Polarizability: 42.110317 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -3.8
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5