methyl 4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 777063
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(C(=O)OC)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C13H19N3O3S/c1-3-4-11-14-10(9-20-11)12(17)15-5-7-16(8-6-15)13(18)19-2/h9H,3-8H2,1-2H3
• InChIKey: BWEXHLVBWMTFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: methyl 4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
• 别名: methyl 4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2773534
• LogD (pH = 7.4): 1.2773557
• Log P: 1.2773557
• 摩尔折射率: 75.3797 cm^3
• 极化性: 28.735891 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.49
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4