1-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 655846
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CCC(N3CCCCC3)(C(=O)N)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C19H28N4O3/c1-2-15-12-14(13-16(24)21-15)17(25)22-10-6-19(7-11-22,18(20)26)23-8-4-3-5-9-23/h12-13H,2-11H2,1H3,(H2,20,26)(H,21,24)
• InChIKey: NCKKYGWTLVHCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9928787
• LogD (pH = 7.4): -1.2197897
• Log P: -0.4067195
• 摩尔折射率: 101.5429 cm^3
• 极化性: 38.2284 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.15
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4