6-(3-oxo-3-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 494833
• 分子式: C20H20F3N3O3
• 平均质量: 407.3863096
• 单一同位素质量: 407.14567618
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H20F3N3O3/c21-20(22,23)15-5-3-13(4-6-15)19(29)14-2-1-11-26(12-14)18(28)10-8-16-7-9-17(27)25-24-16/h3-7,9,14H,1-2,8,10-12H2,(H,25,27)
• InChIKey: HOOKMJJMVVUWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-oxo-3-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(3-oxo-3-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propyl)-2H-pyridazin-3-one
• 别名: 6-(3-oxo-3-{3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}propyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.502822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0294762
• LogD (pH = 7.4): 2.0291767
• Log P: 2.0294802
• 摩尔折射率: 100.965 cm^3
• 极化性: 36.939552 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.1
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5