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

• ChemBase编号: 618986
• 分子式: C27H29ClN4O3
• 平均质量: 492.99716
• 单一同位素质量: 492.19281849
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C27H29ClN4O3/c1-19(2)29-26(34)23-17-30(16-20-7-4-3-5-8-20)18-24(25(23)33)27(35)32-13-11-31(12-14-32)22-10-6-9-21(28)15-22/h3-10,15,17-19H,11-14,16H2,1-2H3,(H,29,34)
• InChIKey: DMLDDJZEKXOJOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.184917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.728519
• LogD (pH = 7.4): 3.7285686
• Log P: 3.7285693
• 摩尔折射率: 138.5276 cm^3
• 极化性: 52.241966 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -6.93
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5