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

• ChemBase编号: 766552
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(ncs1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1scnc1C
• InChI: InChI=1S/C16H17N3O2S/c1-11-3-5-13(6-4-11)19-8-7-18(9-14(19)20)16(21)15-12(2)17-10-22-15/h3-6,10H,7-9H2,1-2H3
• InChIKey: QXYFRWGKSVZLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,3-thiazole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(4-methyl-1,3-thiazole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293994
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3120745
• LogD (pH = 7.4): 1.3120881
• Log P: 1.3120884
• 摩尔折射率: 85.0638 cm^3
• 极化性: 31.942661 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.07
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2