methyl 1-(6-oxo-1,6-dihydropyridazin-3-yl)piperidine-4-carboxylate

• ChemBase编号: 121020
• 分子式: C11H15N3O3
• 平均质量: 237.2551
• 单一同位素质量: 237.11134136
• SMILES: n1c(N2CCC(C(=O)OC)CC2)ccc(=O)[nH]1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C11H15N3O3/c1-17-11(16)8-4-6-14(7-5-8)9-2-3-10(15)13-12-9/h2-3,8H,4-7H2,1H3,(H,13,15)
• InChIKey: UVNOJNDPHUDCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(6-oxo-1,6-dihydropyridazin-3-yl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(6-oxo-1H-pyridazin-3-yl)piperidine-4-carboxylate
• 别名: methyl 1-(6-oxo-1,6-dihydropyridazin-3-yl)piperidine-4-carboxylate

登记号

• PubChem SID: 162215373
• PubChem CID: 60181165

理论计算性质

• Acid pKa: 10.211094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38556522
• LogD (pH = 7.4): -0.38613638
• Log P: -0.38554224
• 摩尔折射率: 62.0509 cm^3
• 极化性: 23.208046 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true