N-tert-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 687866
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C26H36N4O3/c1-17(2)30-15-20(24(32)27-26(5,6)7)23(31)21(16-30)25(33)29-13-11-28(12-14-29)22-10-8-9-18(3)19(22)4/h8-10,15-17H,11-14H2,1-7H3,(H,27,32)
• InChIKey: XHMULHPOHVRZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4725363
• LogD (pH = 7.4): 3.4807482
• Log P: 3.480854
• 摩尔折射率: 132.9982 cm^3
• 极化性: 49.83259 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -6.8
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4