6-(4-hydroxypiperidine-1-carbonyl)-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 245076
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: N1=C(C(=O)N2CCC(CC2)O)CCC(=O)N1C
• Canonical SMILES: OC1CCN(CC1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C11H17N3O3/c1-13-10(16)3-2-9(12-13)11(17)14-6-4-8(15)5-7-14/h8,15H,2-7H2,1H3
• InChIKey: QLNPSFJVZIODMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-hydroxypiperidine-1-carbonyl)-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(4-hydroxypiperidine-1-carbonyl)-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-(4-hydroxypiperidine-1-carbonyl)-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

登记号

• MDL号: MFCD12416430
• PubChem SID: 164300986
• PubChem CID: 43416074

理论计算性质

• Acid pKa: 15.177548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2805609
• LogD (pH = 7.4): -1.2805603
• Log P: -1.2805603
• 摩尔折射率: 61.3989 cm^3
• 极化性: 23.38938 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.044

产品相关信息

• 纯度: 95%