3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 600370
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C15H19NO5/c17-9-15(20)5-2-6-16(8-15)14(19)10-7-21-12-4-1-3-11(18)13(10)12/h7,17,20H,1-6,8-9H2
• InChIKey: XYOIWVKZYXBUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 13.545102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5074146
• LogD (pH = 7.4): -0.5074148
• Log P: -0.5074145
• 摩尔折射率: 75.4288 cm^3
• 极化性: 28.400608 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -0.37
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2