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

• ChemBase编号: 753044
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(nc(sc1)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H19N3O2S/c1-12-3-5-14(6-4-12)9-19-7-8-20(10-16(19)21)17(22)15-11-23-13(2)18-15/h3-6,11H,7-10H2,1-2H3
• InChIKey: PWEFCGQRDDNWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402117
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6237055
• LogD (pH = 7.4): 1.6237085
• Log P: 1.6237085
• 摩尔折射率: 89.5919 cm^3
• 极化性: 33.783916 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: 2.5
• LOG S: -3.74
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3