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

• ChemBase编号: 546807
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H37N5O3/c1-2-30-14-16-32(17-15-30)27(35)24-20-31(18-22-12-8-9-13-28-22)19-23(25(24)33)26(34)29-21-10-6-4-3-5-7-11-21/h8-9,12-13,19-21H,2-7,10-11,14-18H2,1H3,(H,29,34)
• InChIKey: HUJHKIKDXVHOAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.044118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2138333
• LogD (pH = 7.4): 2.303997
• Log P: 2.3690367
• 摩尔折射率: 136.3426 cm^3
• 极化性: 52.428867 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.42
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5