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

• ChemBase编号: 459312
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCN(CC1)C/C=C/c1ccccc1)NC(c1cccs1)C
• InChI: InChI=1S/C26H30N4O2S/c1-20(24-10-6-18-33-24)27-25(31)23-12-11-22(28-26(23)32)19-30-16-14-29(15-17-30)13-5-9-21-7-3-2-4-8-21/h2-12,18,20H,13-17,19H2,1H3,(H,27,31)(H,28,32)/b9-5+
• InChIKey: CXCBTGBUHZODFU-WEVVVXLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.168377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9626197
• LogD (pH = 7.4): 2.6600459
• Log P: 3.1201856
• 摩尔折射率: 136.8307 cm^3
• 极化性: 51.400234 Å^3
• 极化表面积: 64.68 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: 3.21
• LOG S: -4.7
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 8