1-(4-chlorophenyl)-5-methyl-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 746600
• 分子式: C17H19ClN4O2S
• 平均质量: 378.87636
• 单一同位素质量: 378.09172455
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)Cl)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H19ClN4O2S/c1-10-8-22(13-6-4-12(18)5-7-13)14(23)9-21(10)16(24)15-11(2)20-17(19-3)25-15/h4-7,10H,8-9H2,1-3H3,(H,19,20)
• InChIKey: UAOQEMAODSLYPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.267042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.97613
• LogD (pH = 7.4): 1.9763124
• Log P: 1.9763148
• 摩尔折射率: 98.9133 cm^3
• 极化性: 36.914288 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.08
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3