N-ethyl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 317748
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C17H20N4O2S/c1-2-18-16(22)13-5-3-7-19-15(13)20-8-10-21(11-9-20)17(23)14-6-4-12-24-14/h3-7,12H,2,8-11H2,1H3,(H,18,22)
• InChIKey: HNMFOJVEQCIVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-2-[4-(2-thienylcarbonyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.21111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5908688
• LogD (pH = 7.4): 1.7281783
• Log P: 1.7302688
• 摩尔折射率: 95.2486 cm^3
• 极化性: 34.86841 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.37
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4