4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 268621
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: c1(C(=O)N2CCC(CC2)CO)cc(=O)n(cc1)C
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C13H18N2O3/c1-14-5-4-11(8-12(14)17)13(18)15-6-2-10(9-16)3-7-15/h4-5,8,10,16H,2-3,6-7,9H2,1H3
• InChIKey: JCYLFIAOTOOSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 4-{[4-(hydroxymethyl)piperidin-1-yl]carbonyl}-1-methyl-1,2-dihydropyridin-2-one

登记号

• MDL号: MFCD12890190
• PubChem SID: 164324531
• PubChem CID: 47003370

理论计算性质

• Acid pKa: 15.467147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9055203
• LogD (pH = 7.4): -0.9053406
• Log P: -0.9053383
• 摩尔折射率: 69.0991 cm^3
• 极化性: 25.80179 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 174 - 176°C
• 疏水性(logP): -1.536

产品相关信息

• 纯度: 95%