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

• ChemBase编号: 315083
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(OCCC)C)CC1)C
• Canonical SMILES: CCCOC(C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C17H28N4O3/c1-4-9-24-13(2)17(23)18-11-14-5-7-21(8-6-14)15-10-16(22)20(3)19-12-15/h10,12-14H,4-9,11H2,1-3H3,(H,18,23)
• InChIKey: URZZKKADGOUSKA-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-propoxypropanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-propoxypropanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-propoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.200144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3669232
• LogD (pH = 7.4): 0.36692458
• Log P: 0.3669246
• 摩尔折射率: 94.4153 cm^3
• 极化性: 35.34793 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7