2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 787426
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(O)(CO)CCC1)C
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C14H22N2O3/c1-10-6-15-12(11(2)13(10)18)7-16-5-3-4-14(19,8-16)9-17/h6,17,19H,3-5,7-9H2,1-2H3,(H,15,18)
• InChIKey: RDISMEASPDQXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.38589
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.008993
• LogD (pH = 7.4): -0.39094958
• Log P: -0.062108867
• 摩尔折射率: 75.1056 cm^3
• 极化性: 28.560118 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.2
• LOG S: 0.04
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3