2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase编号: 782427
• 分子式: C13H17NO6
• 平均质量: 283.27718
• 单一同位素质量: 283.10558727
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)cc(=O)c(co1)OC
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C13H17NO6/c1-19-11-6-20-10(5-9(11)16)12(17)14-4-2-3-13(18,7-14)8-15/h5-6,15,18H,2-4,7-8H2,1H3
• InChIKey: AZIJCHIFLJBGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one
• 别名: 2-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 13.559198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2656525
• LogD (pH = 7.4): -1.2656524
• Log P: -1.2656522
• 摩尔折射率: 71.2604 cm^3
• 极化性: 26.790304 Å^3
• 极化表面积: 96.3 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: 6
• 质子供体: 2
• Log P: -2.44
• LOG S: 0.55
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 3