N-[2-(ethylsulfanyl)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 601268
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: C(=O)(N1CCN(C(=O)c2sccc2)CC1)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H21N3O2S2/c1-2-24-15-7-4-3-6-14(15)19-18(23)21-11-9-20(10-12-21)17(22)16-8-5-13-25-16/h3-8,13H,2,9-12H2,1H3,(H,19,23)
• InChIKey: ZSMLFJGMMXCROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
• 别名: N-[2-(ethylthio)phenyl]-4-(2-thienylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.438658
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0470796
• LogD (pH = 7.4): 3.0470757
• Log P: 3.0470796
• 摩尔折射率: 104.8295 cm^3
• 极化性: 38.984875 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4