5-(ethylsulfanyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 608508
• 分子式: C14H23N3OS2
• 平均质量: 313.48192
• 单一同位素质量: 313.12825437
• SMILES: c1(sc(cc1)SCC)C(=O)NCCN1CCN(CC1)C
• Canonical SMILES: CCSc1ccc(s1)C(=O)NCCN1CCN(CC1)C
• InChI: InChI=1S/C14H23N3OS2/c1-3-19-13-5-4-12(20-13)14(18)15-6-7-17-10-8-16(2)9-11-17/h4-5H,3,6-11H2,1-2H3,(H,15,18)
• InChIKey: CKBNCAMEIYCQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethylsulfanyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(ethylsulfanyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-(ethylthio)-N-[2-(4-methyl-1-piperazinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.89677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75276685
• LogD (pH = 7.4): 1.0213742
• Log P: 1.8734508
• 摩尔折射率: 87.7088 cm^3
• 极化性: 33.792908 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.48
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5