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

• ChemBase编号: 518664
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H25N3O2S/c1-5-17-19(26-15(4)21-17)20(25)23-7-6-22(18(24)12-23)11-16-9-13(2)8-14(3)10-16/h8-10H,5-7,11-12H2,1-4H3
• InChIKey: HWKYBZRGYRSVLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.4031
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7155495
• LogD (pH = 7.4): 2.715624
• Log P: 2.715625
• 摩尔折射率: 104.0076 cm^3
• 极化性: 39.137905 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4