N3-butyl-N5-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 551231
• 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)CCc1ncccc1)C(=O)NCCCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCCCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H36N4O3/c1-2-3-15-28-25(32)22-18-30(17-14-20-11-9-10-16-27-20)19-23(24(22)31)26(33)29-21-12-7-5-4-6-8-13-21/h9-11,16,18-19,21H,2-8,12-15,17H2,1H3,(H,28,32)(H,29,33)
• InChIKey: JSUFSRZVIXGHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-N5-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-N5-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-butyl-N'-cyclooctyl-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.8256645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.469914
• LogD (pH = 7.4): 3.50192
• Log P: 3.5023448
• 摩尔折射率: 129.2202 cm^3
• 极化性: 49.713337 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -7.32
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7