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

• ChemBase编号: 832464
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C28H38N4O4/c1-36-17-16-31-19-23(27(34)30-22-11-5-3-2-4-6-12-22)26(33)24(20-31)28(35)32-15-8-7-13-25(32)21-10-9-14-29-18-21/h9-10,14,18-20,22,25H,2-8,11-13,15-17H2,1H3,(H,30,34)
• InChIKey: NRKVDFRDNDVSCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8782072
• LogD (pH = 7.4): 2.945842
• Log P: 2.946795
• 摩尔折射率: 138.9218 cm^3
• 极化性: 53.441685 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.46
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6