4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 786239
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H21N3O2S/c1-13-3-5-15(6-4-13)21-10-9-20(11-18(21)23)17(22)8-7-16-14(2)19-12-24-16/h3-6,12H,7-11H2,1-2H3
• InChIKey: DRQLFEFKTYWJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 1-(4-methylphenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.306018
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.736489
• LogD (pH = 7.4): 1.7368182
• Log P: 1.7368224
• Molar Refractivity: 93.8702 cm^3
• Polarizability: 35.80413 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: 1.82
• LOG S: -3.26
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4