N-[2-(piperazin-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 117741
• 分子式: C11H17N3OS
• 平均质量: 239.33718
• 单一同位素质量: 239.10923318
• SMILES: c1(C(=O)NCCN2CCNCC2)sccc1
• Canonical SMILES: O=C(c1cccs1)NCCN1CCNCC1
• InChI: InChI=1S/C11H17N3OS/c15-11(10-2-1-9-16-10)13-5-8-14-6-3-12-4-7-14/h1-2,9,12H,3-8H2,(H,13,15)
• InChIKey: VNSKJRHHUMAZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperazin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(piperazin-1-yl)ethyl]thiophene-2-carboxamide
• 别名: N-[2-(piperazin-1-yl)ethyl]thiophene-2-carboxamide; N-(2-piperazin-1-ylethyl)thiophene-2-carboxamide dihydrochloride

登记号

• MDL号: MFCD11583718
• PubChem SID: 162105798
• PubChem CID: 28273864

理论计算性质

• Acid pKa: 14.142734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6771116
• LogD (pH = 7.4): -1.3639483
• Log P: 0.4431597
• 摩尔折射率: 65.6975 cm^3
• 极化性: 25.2141 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.481
• 疏水性(logP): 0.689

产品相关信息

• 纯度: 95%; 95+%
• 成盐信息: 2 HCl