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

• ChemBase编号: 525292
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(c2c(OC)cccc2)CC1)C(=O)NC(c1sccc1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C24H28N4O3S/c1-17(22-8-5-15-32-22)25-23(29)19-10-9-18(26-24(19)30)16-27-11-13-28(14-12-27)20-6-3-4-7-21(20)31-2/h3-10,15,17H,11-14,16H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: BFKGSOGLYQAANS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.166886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4426208
• LogD (pH = 7.4): 2.4623046
• Log P: 2.5192459
• 摩尔折射率: 128.8612 cm^3
• 极化性: 48.18414 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -5.09
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6