N-cyclooctyl-4-oxo-5-(piperidine-1-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 317341
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CCCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O3/c32-25-23(26(33)29-22-12-5-2-1-3-6-13-22)19-30(18-14-21-11-7-8-15-28-21)20-24(25)27(34)31-16-9-4-10-17-31/h7-8,11,15,19-20,22H,1-6,9-10,12-14,16-18H2,(H,29,33)
• InChIKey: KGZMAAKBQWHNSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.172107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.220057
• LogD (pH = 7.4): 3.252063
• Log P: 3.2524881
• 摩尔折射率: 132.3853 cm^3
• 极化性: 50.827274 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -6.79
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6