1-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 740633
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-2-27-25(32)22-18-28(17-20-9-5-3-6-10-20)19-23(24(22)31)26(33)30-15-13-29(14-16-30)21-11-7-4-8-12-21/h3,5-6,9-10,18-19,21H,2,4,7-8,11-17H2,1H3,(H,27,32)
• InChIKey: YOWKNQBHYCDXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-N-ethyl-4-oxopyridine-3-carboxamide
• 别名: 1-benzyl-5-[(4-cyclohexyl-1-piperazinyl)carbonyl]-N-ethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.259645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58904374
• LogD (pH = 7.4): 2.2409294
• Log P: 2.6160998
• 摩尔折射率: 129.8197 cm^3
• 极化性: 49.641068 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.7
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5