1-{2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl}-4-phenylpyrrolidin-2-one

• ChemBase ID: 664818
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c24-17-12-16(15-4-2-1-3-5-15)13-23(17)14-18(25)21-7-9-22(10-8-21)19-20-6-11-26-19/h1-6,11,16H,7-10,12-14H2
• InChIKey: JOLWHWJQTGVSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl}-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl}-4-phenylpyrrolidin-2-one
• Synonyms: 1-{2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl}-4-phenylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.452438
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3407772
• LogD (pH = 7.4): 1.342497
• Log P: 1.3425189
• Molar Refractivity: 100.6517 cm^3
• Polarizability: 38.233383 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.83
• LOG S: -2.61
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4