N5-cyclooctyl-N3,N3-diethyl-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 775484
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC
• InChI: InChI=1S/C25H34N4O3/c1-3-29(4-2)25(32)22-18-28(16-20-14-10-11-15-26-20)17-21(23(22)30)24(31)27-19-12-8-6-5-7-9-13-19/h10-11,14-15,17-19H,3-9,12-13,16H2,1-2H3,(H,27,31)
• InChIKey: WGVOVLDVVGTBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclooctyl-N3,N3-diethyl-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cyclooctyl-N3,N3-diethyl-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N'-cyclooctyl-N,N-diethyl-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.175678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8613355
• LogD (pH = 7.4): 2.8785014
• Log P: 2.878725
• 摩尔折射率: 125.0411 cm^3
• 极化性: 47.946835 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -5.38
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5