1-benzyl-4-oxo-N-(propan-2-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 469031
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C26H30N4O3S/c1-19(2)27-25(32)22-17-29(15-20-7-4-3-5-8-20)18-23(24(22)31)26(33)30-12-10-28(11-13-30)16-21-9-6-14-34-21/h3-9,14,17-19H,10-13,15-16H2,1-2H3,(H,27,32)
• InChIKey: GJRVWBCDLURQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-oxo-N-(propan-2-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N-isopropyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: 1-benzyl-N-isopropyl-4-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1907015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0213153
• LogD (pH = 7.4): 2.8387182
• Log P: 2.870759
• 摩尔折射率: 134.7268 cm^3
• 极化性: 51.25341 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.52
• LOG S: -4.71
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6