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

• ChemBase编号: 697903
• 分子式: C28H41N5O3
• 平均质量: 495.65684
• 单一同位素质量: 495.3209402
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C)CC
• InChI: InChI=1S/C28H41N5O3/c1-4-32(5-2)18-17-31(3)28(36)25-21-33(19-23-15-11-12-16-29-23)20-24(26(25)34)27(35)30-22-13-9-7-6-8-10-14-22/h11-12,15-16,20-22H,4-10,13-14,17-19H2,1-3H3,(H,30,35)
• InChIKey: SVHPMOMDGLNTLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14530131
• LogD (pH = 7.4): 1.9330841
• Log P: 2.8973696
• 摩尔折射率: 143.0602 cm^3
• 极化性: 54.99612 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.12
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7