5-(azocane-1-carbonyl)-1-cyclopentyl-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 863163
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)N1CCCCCCC1)C1CCCC1)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)23-21(27)18-14-25(17-10-6-7-11-17)15-19(20(18)26)22(28)24-12-8-4-3-5-9-13-24/h14-17H,3-13H2,1-2H3,(H,23,27)
• InChIKey: MAGZWAVKCYTKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocane-1-carbonyl)-1-cyclopentyl-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azocane-1-carbonyl)-1-cyclopentyl-N-isopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azocanylcarbonyl)-1-cyclopentyl-N-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.343686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.756016
• LogD (pH = 7.4): 2.756017
• Log P: 2.756017
• 摩尔折射率: 110.3188 cm^3
• 极化性: 42.212376 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.1
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3