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

• ChemBase编号: 464127
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H21N3O2S/c1-12-4-5-15(8-13(12)2)10-20-6-7-21(11-17(20)22)18(23)16-9-19-14(3)24-16/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: GBTKORREJWFEKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.403107
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8835988
• LogD (pH = 7.4): 1.8837174
• Log P: 1.883719
• 摩尔折射率: 94.7892 cm^3
• 极化性: 35.548176 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.93
• LOG S: -2.5
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3