5-(azocane-1-carbonyl)-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 780329
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C29H34N4O3/c1-22-10-12-23(13-11-22)19-31-28(35)25-20-32(18-14-24-9-5-6-15-30-24)21-26(27(25)34)29(36)33-16-7-3-2-4-8-17-33/h5-6,9-13,15,20-21H,2-4,7-8,14,16-19H2,1H3,(H,31,35)
• InChIKey: FVQFSMVSHYMAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocane-1-carbonyl)-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azocane-1-carbonyl)-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 5-(1-azocanylcarbonyl)-N-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0436535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.658681
• LogD (pH = 7.4): 3.6906872
• Log P: 3.691112
• 摩尔折射率: 141.0249 cm^3
• 极化性: 53.70091 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: 2.4
• LOG S: -7.08
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7