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

• ChemBase编号: 750148
• 分子式: C12H17ClN2O4
• 平均质量: 288.72738
• 单一同位素质量: 288.08768471
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C12H17ClN2O4/c13-10-6-9(19-14-10)2-3-11(17)15-5-1-4-12(18,7-15)8-16/h6,16,18H,1-5,7-8H2
• InChIKey: WAAAVDGYGCBTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34203777
• LogD (pH = 7.4): -0.3420379
• Log P: -0.34203756
• 摩尔折射率: 70.6072 cm^3
• 极化性: 26.741594 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -1.92
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4