6-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 590224
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(=O)[nH]c(c2)CC)CC1)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H21N3O4S/c1-3-11-8-10(9-13(18)15-11)14(19)16-12-4-6-17(7-5-12)22(2,20)21/h8-9,12H,3-7H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: DEQURHWBBAZDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[1-(methylsulfonyl)piperidin-4-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.93802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.658019
• LogD (pH = 7.4): -1.6581279
• Log P: -1.6580164
• 摩尔折射率: 84.4298 cm^3
• 极化性: 32.393135 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.44
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 3