4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 268821
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: c1(C(=O)N2CCC(CC2)O)cc(=O)n(cc1)C
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C12H16N2O3/c1-13-5-2-9(8-11(13)16)12(17)14-6-3-10(15)4-7-14/h2,5,8,10,15H,3-4,6-7H2,1H3
• InChIKey: DNTPJJMABBQZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyridin-2-one
• 别名: 4-[(4-hydroxypiperidin-1-yl)carbonyl]-1-methyl-1,2-dihydropyridin-2-one

登记号

• MDL号: MFCD12416555
• PubChem SID: 164324731
• PubChem CID: 43417275

理论计算性质

• Acid pKa: 15.177556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3661183
• LogD (pH = 7.4): -1.3659413
• Log P: -1.365939
• 摩尔折射率: 64.2811 cm^3
• 极化性: 23.96954 Å^3
• 极化表面积: 60.85 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): -2.155

产品相关信息

• 纯度: 95%