N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 343197
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NC1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1cccn(c1=O)C)NC1CCCCC1
• InChI: InChI=1S/C19H28N4O3/c1-22-11-5-8-16(18(22)25)17(24)20-15-9-12-23(13-10-15)19(26)21-14-6-3-2-4-7-14/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3,(H,20,24)(H,21,26)
• InChIKey: APBZGQMMQXYPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-{1-[(cyclohexylamino)carbonyl]piperidin-4-yl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.845555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18761489
• LogD (pH = 7.4): 0.187616
• Log P: 0.18761604
• 摩尔折射率: 100.0451 cm^3
• 极化性: 37.847595 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.44
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 3