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

• ChemBase编号: 500693
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C16H23N3O4/c1-3-23-16(22)10-13-6-4-5-9-18(13)15(21)11-19-14(20)8-7-12(2)17-19/h7-8,13H,3-6,9-11H2,1-2H3
• InChIKey: ZMANEVHCDLIEGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577875
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17300251
• LogD (pH = 7.4): 0.17300253
• Log P: 0.17300253
• 摩尔折射率: 85.1482 cm^3
• 极化性: 32.47714 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.88
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6