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

• ChemBase编号: 610387
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)N(Cc1ccccc1)C)NC1CCCCCCC1
• InChI: InChI=1S/C29H34N4O3/c1-32(18-22-12-6-5-7-13-22)29(36)26-21-33(19-24-16-10-11-17-30-24)20-25(27(26)34)28(35)31-23-14-8-3-2-4-9-15-23/h5-7,10-13,16-17,20-21,23H,2-4,8-9,14-15,18-19H2,1H3,(H,31,35)
• InChIKey: HQEABHADVQFVJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8721929
• LogD (pH = 7.4): 3.8893588
• Log P: 3.8895824
• 摩尔折射率: 140.1565 cm^3
• 极化性: 53.85255 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: 2.43
• LOG S: -6.94
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7