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

• ChemBase编号: 681266
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCC=C)CC1)C
• Canonical SMILES: C=CCCC(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H24N4O2/c1-3-4-5-15(21)17-11-13-6-8-20(9-7-13)14-10-16(22)19(2)18-12-14/h3,10,12-13H,1,4-9,11H2,2H3,(H,17,21)
• InChIKey: MLTIJWSCRVYJSC-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}pent-4-enamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pent-4-enamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.737824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37863523
• LogD (pH = 7.4): 0.37863672
• Log P: 0.37863675
• 摩尔折射率: 88.0684 cm^3
• 极化性: 32.550903 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6