2-methyl-6-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 511239
• 分子式: C19H18F3N3O3
• 平均质量: 393.3597296
• 单一同位素质量: 393.13002611
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C19H18F3N3O3/c1-24-16(26)8-7-15(23-24)18(28)25-9-3-5-13(11-25)17(27)12-4-2-6-14(10-12)19(20,21)22/h2,4,6-8,10,13H,3,5,9,11H2,1H3
• InChIKey: CJOAJRXGIPQEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridazin-3-one
• 别名: 2-methyl-6-({3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.253742
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3878877
• LogD (pH = 7.4): 2.3878877
• Log P: 2.3878877
• 摩尔折射率: 96.7633 cm^3
• 极化性: 35.125725 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -4.82
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3