5-methoxy-4-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 513812
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H24N4O3/c1-26-18-13-21-15(10-17(18)24)19(25)22-12-16(14-6-5-7-20-11-14)23-8-3-2-4-9-23/h5-7,10-11,13,16H,2-4,8-9,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: UAPTUWKOFWFWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.29062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9405472
• LogD (pH = 7.4): 0.45318288
• Log P: 0.61969304
• 摩尔折射率: 100.6462 cm^3
• 极化性: 37.914196 Å^3
• 极化表面积: 83.56 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: 2
• Log P: -0.85
• LOG S: -1.08
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6