ethyl 2-{1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidin-2-yl}acetate

• ChemBase编号: 706848
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H23N3O4/c1-2-23-16(22)11-13-5-3-4-10-19(13)15(21)9-7-12-6-8-14(20)18-17-12/h6,8,13H,2-5,7,9-11H2,1H3,(H,18,20)
• InChIKey: VUDIWGNCDYDFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 10.502822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29620174
• LogD (pH = 7.4): 0.29590237
• Log P: 0.2962059
• 摩尔折射率: 85.0602 cm^3
• 极化性: 32.47714 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.92
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 7