2-{3-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 699076
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2CN(CC(=O)N)CCC2)CC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H26N6O3/c1-20-16(25)9-14(10-19-20)22-5-7-23(8-6-22)17(26)13-3-2-4-21(11-13)12-15(18)24/h9-10,13H,2-8,11-12H2,1H3,(H2,18,24)
• InChIKey: KGWLZIQYOILIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-1-piperazinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.183321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.016364
• LogD (pH = 7.4): -2.37285
• Log P: -2.0100856
• 摩尔折射率: 98.3522 cm^3
• 极化性: 36.70269 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.86
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 4