2-(1,4-dioxan-2-ylmethyl)-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 349245
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC1OCCOC1
• Canonical SMILES: O=c1cc(cnn1CC1COCCO1)N1CCNCC1
• InChI: InChI=1S/C13H20N4O3/c18-13-7-11(16-3-1-14-2-4-16)8-15-17(13)9-12-10-19-5-6-20-12/h7-8,12,14H,1-6,9-10H2
• InChIKey: VLEVJHUHRAKIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dioxan-2-ylmethyl)-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(1,4-dioxan-2-ylmethyl)-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.16448
• LogD (pH = 7.4): -2.673882
• Log P: -1.1393108
• 摩尔折射率: 75.0954 cm^3
• 极化性: 28.289867 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.61
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3