6-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-2-oxo-N-[1-(thiophen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 849653
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(c2c(OCC)cccc2)CC1)C(=O)NC(c1sccc1)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C25H30N4O3S/c1-3-32-22-8-5-4-7-21(22)29-14-12-28(13-15-29)17-19-10-11-20(25(31)27-19)24(30)26-18(2)23-9-6-16-33-23/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: OXCIZGBDVMSSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-2-oxo-N-[1-(thiophen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-2-oxo-N-[1-(thiophen-2-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 6-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-2-oxo-N-[1-(2-thienyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8006516
• LogD (pH = 7.4): 2.8192751
• Log P: 2.8760538
• 摩尔折射率: 133.6098 cm^3
• 极化性: 50.02289 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -6.01
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6