ethyl 3-(piperazin-1-ylmethyl)-1-benzothiophene-2-carboxylate dihydrochloride

• ChemBase编号: 282801
• 分子式: C16H22Cl2N2O2S
• 平均质量: 377.32908
• 单一同位素质量: 376.07790431
• SMILES: c1(c(sc2c1cccc2)C(=O)OCC)CN1CCNCC1.Cl.Cl
• Canonical SMILES: CCOC(=O)c1sc2c(c1CN1CCNCC1)cccc2.Cl.Cl
• InChI: InChI=1S/C16H20N2O2S.2ClH/c1-2-20-16(19)15-13(11-18-9-7-17-8-10-18)12-5-3-4-6-14(12)21-15;;/h3-6,17H,2,7-11H2,1H3;2*1H
• InChIKey: XGACHGSXAAHHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(piperazin-1-ylmethyl)-1-benzothiophene-2-carboxylate dihydrochloride
• IUPAC传统名: ethyl 3-(piperazin-1-ylmethyl)-1-benzothiophene-2-carboxylate dihydrochloride
• 别名: ethyl 3-(piperazin-1-ylmethyl)-1-benzothiophene-2-carboxylate dihydrochloride

登记号

• MDL号: MFCD20731099
• PubChem SID: 180668332
• PubChem CID: 56828019

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37677178
• LogD (pH = 7.4): 0.9386034
• Log P: 2.7474635
• 摩尔折射率: 85.2542 cm^3
• 极化性: 34.313267 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.479

产品相关信息

• 纯度: 95%