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

• ChemBase编号: 330781
• 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)Cc1ncccc1)C(=O)NCCC(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CC(CCNC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C26H36N4O3/c1-19(2)13-15-28-25(32)22-17-30(16-21-12-8-9-14-27-21)18-23(24(22)31)26(33)29-20-10-6-4-3-5-7-11-20/h8-9,12,14,17-20H,3-7,10-11,13,15-16H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: NHBJIZOGIILVCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7693615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5349617
• LogD (pH = 7.4): 3.5521276
• Log P: 3.5523512
• 摩尔折射率: 129.0694 cm^3
• 极化性: 49.78702 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -7.35
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7