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

• ChemBase编号: 689283
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1c(=O)n(ncc1N1CCCCC1)Cc1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H22N4O2/c1-19-18(24)15-7-5-14(6-8-15)13-22-17(23)11-16(12-20-22)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,19,24)
• InChIKey: FQYFSWWFBGUEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]methyl}benzamide
• IUPAC传统名: N-methyl-4-{[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]methyl}benzamide
• 别名: N-methyl-4-{[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.84669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2514813
• LogD (pH = 7.4): 1.251482
• Log P: 1.251482
• 摩尔折射率: 95.2815 cm^3
• 极化性: 34.79328 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4