5-(azocane-1-carbonyl)-1-cyclohexyl-N-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 734721
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)N1CCCCCCC1
• InChI: InChI=1S/C23H33N3O3/c27-21-19(22(28)24-17-11-12-17)15-26(18-9-5-4-6-10-18)16-20(21)23(29)25-13-7-2-1-3-8-14-25/h15-18H,1-14H2,(H,24,28)
• InChIKey: MBPQIKGSLOHGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocane-1-carbonyl)-1-cyclohexyl-N-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azocane-1-carbonyl)-1-cyclohexyl-N-cyclopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azocanylcarbonyl)-1-cyclohexyl-N-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.276298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8927662
• LogD (pH = 7.4): 2.8927672
• Log P: 2.8927672
• 摩尔折射率: 112.9636 cm^3
• 极化性: 43.32698 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: 1.72
• LOG S: -5.55
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4