ethyl 4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 585601
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)c(cc(s1)C)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1sc(cc1OC)C
• InChI: InChI=1S/C14H20N2O4S/c1-4-20-14(18)16-7-5-15(6-8-16)13(17)12-11(19-3)9-10(2)21-12/h9H,4-8H2,1-3H3
• InChIKey: OKXBNNOORAXXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7224221
• LogD (pH = 7.4): 1.7224221
• Log P: 1.7224221
• 摩尔折射率: 80.0327 cm^3
• 极化性: 30.287298 Å^3
• 极化表面积: 59.08 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: 1.42
• LOG S: -2.69
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4