5-[4-(1-ethyl-6-oxopiperidine-3-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 451360
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2CN(C(=O)CC2)CC)CC1)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H25N5O3/c1-3-20-12-13(4-5-15(20)23)17(25)22-8-6-21(7-9-22)14-10-16(24)19(2)18-11-14/h10-11,13H,3-9,12H2,1-2H3
• InChIKey: MRAJIUFIDXSYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-ethyl-6-oxopiperidine-3-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(1-ethyl-6-oxopiperidine-3-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-{4-[(1-ethyl-6-oxo-3-piperidinyl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2762202
• LogD (pH = 7.4): -1.2762187
• Log P: -1.2762187
• 摩尔折射率: 94.8195 cm^3
• 极化性: 35.173233 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.31
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3