N-cyclooctyl-4-oxo-5-(piperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 687845
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)N1CCCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C26H34N4O3/c31-24-22(25(32)28-20-11-5-2-1-3-6-12-20)18-29(17-21-13-7-8-14-27-21)19-23(24)26(33)30-15-9-4-10-16-30/h7-8,13-14,18-20H,1-6,9-12,15-17H2,(H,28,32)
• InChIKey: KLMAXXFYAMNGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-5-(piperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-4-oxo-5-(piperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-4-oxo-5-(1-piperidinylcarbonyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.139914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9980855
• LogD (pH = 7.4): 3.0152516
• Log P: 3.0154753
• 摩尔折射率: 127.6859 cm^3
• 极化性: 49.06092 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.91
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5