5-(piperidin-1-yl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 345213
• 分子式: C17H17F4N3O2
• 平均质量: 371.3293928
• 单一同位素质量: 371.12568968
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)Cn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C17H17F4N3O2/c1-26-17-15(20)13(18)11(14(19)16(17)21)9-24-12(25)7-10(8-22-24)23-5-3-2-4-6-23/h7-8H,2-6,9H2,1H3
• InChIKey: SSFFDSIBVAWSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-1-yl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(piperidin-1-yl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one
• 别名: 5-piperidin-1-yl-2-(2,3,5,6-tetrafluoro-4-methoxybenzyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5903022
• LogD (pH = 7.4): 2.5903022
• Log P: 2.5903022
• 摩尔折射率: 88.6352 cm^3
• 极化性: 31.671469 Å^3
• 极化表面积: 45.14 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: 3.17
• LOG S: -4.61
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4