methyl 4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 862181
• 分子式: C12H17N3O3S
• 平均质量: 283.34668
• 单一同位素质量: 283.09906242
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Cc1nc(sc1)C
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C12H17N3O3S/c1-9-13-10(8-19-9)7-11(16)14-3-5-15(6-4-14)12(17)18-2/h8H,3-7H2,1-2H3
• InChIKey: VXDBTLNAMPUVLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1110592
• LogD (pH = 7.4): 0.1123994
• Log P: 0.11241651
• 摩尔折射率: 70.2032 cm^3
• 极化性: 27.101051 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.92
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3