N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-oxopentanamide

• ChemBase编号: 785854
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(=O)CCC)CC1)C
• Canonical SMILES: CCCC(=O)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H24N4O3/c1-3-4-14(21)16(23)17-10-12-5-7-20(8-6-12)13-9-15(22)19(2)18-11-13/h9,11-12H,3-8,10H2,1-2H3,(H,17,23)
• InChIKey: KWAOWYVKNZRHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-oxopentanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-oxopentanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 13.134913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5272742
• LogD (pH = 7.4): 0.527275
• Log P: 0.52727574
• 摩尔折射率: 88.7693 cm^3
• 极化性: 32.902626 Å^3
• 极化表面积: 82.08 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: -0.15
• LOG S: -2.72
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6