N-(oxan-3-ylmethyl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 488672
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NCC1COCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCC1CCCOC1
• InChI: InChI=1S/C17H26N4O3/c22-16(18-10-14-5-4-8-24-13-14)12-21-17(23)9-15(11-19-21)20-6-2-1-3-7-20/h9,11,14H,1-8,10,12-13H2,(H,18,22)
• InChIKey: XFFGJLMZEPWIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-ylmethyl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(oxan-3-ylmethyl)-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: 2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-N-(tetrahydro-2H-pyran-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.230069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18924738
• LogD (pH = 7.4): -0.18924713
• Log P: -0.18924712
• 摩尔折射率: 92.692 cm^3
• 极化性: 34.6301 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5