5-hydroxy-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 460905
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1c(occ(c1=O)O)C(=O)NCCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CCNC(=O)c1occ(c(=O)c1)O)C
• InChI: InChI=1S/C17H26N2O4/c1-12(2)9-19-7-3-4-13(10-19)5-6-18-17(22)16-8-14(20)15(21)11-23-16/h8,11-13,21H,3-7,9-10H2,1-2H3,(H,18,22)
• InChIKey: UDLPFHXWJDMHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}-4-oxopyran-2-carboxamide
• 别名: 5-hydroxy-N-[2-(1-isobutylpiperidin-3-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.979283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8318987
• LogD (pH = 7.4): -0.592824
• Log P: 0.6455508
• 摩尔折射率: 90.5414 cm^3
• 极化性: 34.239532 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6