5-benzyl-1-(4-methylphenyl)-4-(1,3-thiazole-4-carbonyl)piperazin-2-one

• ChemBase ID: 487442
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: N1(C(=O)c2ncsc2)C(CN(C(=O)C1)c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)c1cscn1
• InChI: InChI=1S/C22H21N3O2S/c1-16-7-9-18(10-8-16)24-12-19(11-17-5-3-2-4-6-17)25(13-21(24)26)22(27)20-14-28-15-23-20/h2-10,14-15,19H,11-13H2,1H3
• InChIKey: KSCRGSVQFMBUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1-(4-methylphenyl)-4-(1,3-thiazole-4-carbonyl)piperazin-2-one
• IUPAC Traditional name: 5-benzyl-1-(4-methylphenyl)-4-(1,3-thiazole-4-carbonyl)piperazin-2-one
• Synonyms: 5-benzyl-1-(4-methylphenyl)-4-(1,3-thiazol-4-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280567
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.50703
• LogD (pH = 7.4): 3.5070305
• Log P: 3.5070305
• Molar Refractivity: 109.354 cm^3
• Polarizability: 41.580383 Å^3
• Polar Surface Area: 53.51 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: 2.97
• LOG S: -4.59
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4