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

• ChemBase编号: 518455
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1
• Canonical SMILES: CCC1CCCCN1C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H38N4O3/c1-2-23-15-9-11-17-32(23)28(35)25-20-31(18-22-14-8-10-16-29-22)19-24(26(25)33)27(34)30-21-12-6-4-3-5-7-13-21/h8,10,14,16,19-21,23H,2-7,9,11-13,15,17-18H2,1H3,(H,30,34)
• InChIKey: BEIYPHIYZFUOIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9371822
• LogD (pH = 7.4): 3.954349
• Log P: 3.9545727
• 摩尔折射率: 136.6287 cm^3
• 极化性: 52.74128 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: 2.48
• LOG S: -6.91
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5