4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 631322
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C(=O)c1cccs1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H28N4O3S/c1-17-4-6-18(7-5-17)16-27-9-8-24-22(29)19(27)15-21(28)25-10-12-26(13-11-25)23(30)20-3-2-14-31-20/h2-7,14,19H,8-13,15-16H2,1H3,(H,24,29)
• InChIKey: XRUBAVRGAZZZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-(4-methylbenzyl)-3-{2-oxo-2-[4-(2-thienylcarbonyl)-1-piperazinyl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -2.48

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.066752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48602024
• LogD (pH = 7.4): 1.5039015
• Log P: 1.5596874
• Molar Refractivity: 120.503 cm^3
• Polarizability: 45.957394 Å^3
• Polar Surface Area: 72.96 Å^2