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

• ChemBase编号: 850847
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)N(C1CCCCC1)C)NC1CCCCCCC1
• InChI: InChI=1S/C28H38N4O3/c1-31(23-15-8-5-9-16-23)28(35)25-20-32(18-22-14-10-11-17-29-22)19-24(26(25)33)27(34)30-21-12-6-3-2-4-7-13-21/h10-11,14,17,19-21,23H,2-9,12-13,15-16,18H2,1H3,(H,30,34)
• InChIKey: QFQHXQVSIMWCQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.139898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9469895
• LogD (pH = 7.4): 3.9641562
• Log P: 3.9643798
• 摩尔折射率: 136.5581 cm^3
• 极化性: 52.74128 Å^3
• 极化表面积: 82.61 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: 2.27
• LOG S: -7.05
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6