1-[(3,5-dimethylphenyl)methyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazin-2-one

• ChemBase编号: 614721
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(nc(cs1)C)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1csc(n1)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H21N3OS/c1-12-6-13(2)8-15(7-12)9-19-4-5-20(10-16(19)21)17-18-14(3)11-22-17/h6-8,11H,4-5,9-10H2,1-3H3
• InChIKey: TUJLZUIEVGLLCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 90.186 cm^3
• 极化性: 33.802437 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.435352
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2526407
• LogD (pH = 7.4): 3.2538707
• Log P: 3.2538865

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -5.12