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

• ChemBase编号: 446566
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)COCC)CC1)C
• Canonical SMILES: CCOCC(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H24N4O3/c1-3-22-11-14(20)16-9-12-4-6-19(7-5-12)13-8-15(21)18(2)17-10-13/h8,10,12H,3-7,9,11H2,1-2H3,(H,16,20)
• InChIKey: GQJZWMSSEWRFAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.150581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7243634
• LogD (pH = 7.4): -0.7243621
• Log P: -0.724362
• 摩尔折射率: 85.3974 cm^3
• 极化性: 31.68163 Å^3
• 极化表面积: 74.24 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: -0.77
• LOG S: -2.1
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6