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

• ChemBase编号: 636586
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(CC)(C)C)CC1)C
• Canonical SMILES: CCC(C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-5-17(2,3)16(23)18-11-13-6-8-21(9-7-13)14-10-15(22)20(4)19-12-14/h10,12-13H,5-9,11H2,1-4H3,(H,18,23)
• InChIKey: TYWKXZXMXGOYKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3370547
• LogD (pH = 7.4): 1.3370566
• Log P: 1.3370566
• 摩尔折射率: 92.4988 cm^3
• 极化性: 34.632793 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5