6-(3-oxo-3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 440006
• 分子式: C20H22F3N3O3
• 平均质量: 409.4021896
• 单一同位素质量: 409.16132624
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O3/c21-20(22,23)15-5-1-3-13(11-15)19(29)14-4-2-10-26(12-14)18(28)9-7-16-6-8-17(27)25-24-16/h1,3,5,11,14H,2,4,6-10,12H2,(H,25,27)
• InChIKey: SZXFJYKVLVWZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-oxo-3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-oxo-3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(3-oxo-3-{3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}propyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9040436
• LogD (pH = 7.4): 1.9040653
• Log P: 1.9040784
• 摩尔折射率: 99.895 cm^3
• 极化性: 37.19236 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: 4.14
• LOG S: -5.27
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5