N-benzyl-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]propanamide

• ChemBase编号: 544660
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(ncc(cc1=O)N1CCCCC1)C(C(=O)NCc1ccccc1)C
• Canonical SMILES: O=C(C(n1ncc(cc1=O)N1CCCCC1)C)NCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-15(19(25)20-13-16-8-4-2-5-9-16)23-18(24)12-17(14-21-23)22-10-6-3-7-11-22/h2,4-5,8-9,12,14-15H,3,6-7,10-11,13H2,1H3,(H,20,25)
• InChIKey: JFZOUUYGMBFLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]propanamide
• IUPAC传统名: N-benzyl-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]propanamide
• 别名: N-benzyl-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.210606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6406465
• LogD (pH = 7.4): 1.6406467
• Log P: 1.6406467
• 摩尔折射率: 98.6038 cm^3
• 极化性: 36.85009 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: 1.47
• LOG S: -2.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5