ethyl 4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 377241
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: c1(CC(=O)N2CCN(C(=O)OCC)CC2)sc(nc1C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C14H21N3O3S/c1-4-20-14(19)17-7-5-16(6-8-17)13(18)9-12-10(2)15-11(3)21-12/h4-9H2,1-3H3
• InChIKey: QVZTVALVNVTVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3453036
• LogD (pH = 7.4): 0.34716
• Log P: 0.34718373
• 摩尔折射率: 79.6994 cm^3
• 极化性: 30.67238 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: 1.76
• LOG S: -2.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4