2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 773145
• 分子式: C17H17F4N3O
• 平均质量: 355.3299928
• 单一同位素质量: 355.13077506
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: Fc1ccc(cc1Cn1ncc(cc1=O)N1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C17H17F4N3O/c18-15-5-4-13(17(19,20)21)8-12(15)11-24-16(25)9-14(10-22-24)23-6-2-1-3-7-23/h4-5,8-10H,1-3,6-7,11H2
• InChIKey: ZDROJVVZZSGENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-fluoro-5-(trifluoromethyl)benzyl]-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.197716
• LogD (pH = 7.4): 3.197716
• Log P: 3.197716
• 摩尔折射率: 87.4965 cm^3
• 极化性: 31.000685 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.24
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3