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

• ChemBase编号: 513563
• 分子式: C19H17ClF3N3O3
• 平均质量: 427.8047896
• 单一同位素质量: 427.09105376
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C19H17ClF3N3O3/c20-15-7-8-16(27)26(24-15)11-17(28)25-9-1-2-13(10-25)18(29)12-3-5-14(6-4-12)19(21,22)23/h3-8,13H,1-2,9-11H2
• InChIKey: JCSHTHVEUQSIBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.535348
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3421476
• LogD (pH = 7.4): 2.3421476
• Log P: 2.3421476
• 摩尔折射率: 101.3604 cm^3
• 极化性: 37.072903 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -4.93
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4