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

• ChemBase编号: 601834
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)N(C1CCCCC1)C)NC1CCCCCCC1
• InChI: InChI=1S/C29H40N4O3/c1-32(24-15-8-5-9-16-24)29(36)26-21-33(19-17-22-12-10-11-18-30-22)20-25(27(26)34)28(35)31-23-13-6-3-2-4-7-14-23/h10-12,18,20-21,23-24H,2-9,13-17,19H2,1H3,(H,31,35)
• InChIKey: SNFBGLFGPJGKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.170305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.168961
• LogD (pH = 7.4): 4.2009673
• Log P: 4.2013927
• 摩尔折射率: 141.2575 cm^3
• 极化性: 54.508183 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: 2.8
• LOG S: -7.41
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7