2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[4-(pyridin-2-yl)butyl]acetamide

• ChemBase编号: 834802
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCCCCc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c26-19(22-11-5-3-9-17-8-2-4-10-21-17)16-25-20(27)14-18(15-23-25)24-12-6-1-7-13-24/h2,4,8,10,14-15H,1,3,5-7,9,11-13,16H2,(H,22,26)
• InChIKey: LQBPNOUBMOUWHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.171301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5733112
• LogD (pH = 7.4): 0.8994076
• Log P: 0.9059245
• 摩尔折射率: 105.4862 cm^3
• 极化性: 39.568665 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.91
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8