2-[2-(6-methylpyridin-2-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 701416
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C17H22N4O/c1-14-6-5-7-15(19-14)8-11-21-17(22)12-16(13-18-21)20-9-3-2-4-10-20/h5-7,12-13H,2-4,8-11H2,1H3
• InChIKey: JUWICOXVCRPILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-methylpyridin-2-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(6-methylpyridin-2-yl)ethyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(6-methylpyridin-2-yl)ethyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2211887
• LogD (pH = 7.4): 1.4063739
• Log P: 1.409348
• 摩尔折射率: 87.9182 cm^3
• 极化性: 32.8223 Å^3
• 极化表面积: 48.8 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: 0
• Log P: 1.52
• LOG S: -1.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4