4-(4-methyl-1,3-thiazol-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 825444
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(nc(cs1)C)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1scc(n1)C
• InChI: InChI=1S/C16H19N3OS/c1-12-3-5-14(6-4-12)9-18-7-8-19(10-15(18)20)16-17-13(2)11-21-16/h3-6,11H,7-10H2,1-2H3
• InChIKey: OFCKIHGJOLQOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,3-thiazol-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(4-methyl-1,3-thiazol-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 1-(4-methylbenzyl)-4-(4-methyl-1,3-thiazol-2-yl)piperazin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.92
• LOG S: -4.55
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 85.1448 cm^3
• Polarizability: 32.040066 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.435356
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7392194
• LogD (pH = 7.4): 2.7404494
• Log P: 2.740465