1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-2-one

• ChemBase ID: 320623
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(C(=O)N2CC(=O)N(C(C2)(C)C)c2ccc(cc2)OC)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1csc(n1)C
• InChI: InChI=1S/C18H21N3O3S/c1-12-19-15(10-25-12)17(23)20-9-16(22)21(18(2,3)11-20)13-5-7-14(24-4)8-6-13/h5-8,10H,9,11H2,1-4H3
• InChIKey: QYUMCXFFRKYHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-2-one
• Synonyms: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251229
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5832499
• LogD (pH = 7.4): 1.5832528
• Log P: 1.5832528
• Molar Refractivity: 95.2359 cm^3
• Polarizability: 36.388645 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -2.88
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 2