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

• ChemBase编号: 500828
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1
• Canonical SMILES: CCC1CCCCN1C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C29H40N4O3/c1-2-24-15-9-11-18-33(24)29(36)26-21-32(19-16-22-12-8-10-17-30-22)20-25(27(26)34)28(35)31-23-13-6-4-3-5-7-14-23/h8,10,12,17,20-21,23-24H,2-7,9,11,13-16,18-19H2,1H3,(H,31,35)
• InChIKey: HSWKOAKVRWVWFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.23382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1591535
• LogD (pH = 7.4): 4.1911607
• Log P: 4.1915855
• 摩尔折射率: 141.3281 cm^3
• 极化性: 54.508183 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: 3.01
• LOG S: -7.33
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6