3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 408369
• 分子式: C15H24N2O5
• 平均质量: 312.36146
• 单一同位素质量: 312.16852188
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C15H24N2O5/c1-21-8-6-15(11-18)5-2-7-17(10-15)14(20)4-3-12-9-13(19)16-22-12/h9,18H,2-8,10-11H2,1H3,(H,16,19)
• InChIKey: WGRKZPHVHVTIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
• 别名: 5-{3-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04618495
• LogD (pH = 7.4): -1.2567065
• Log P: 0.07908876
• 摩尔折射率: 81.4174 cm^3
• 极化性: 30.911932 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.59
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7