4-(hydroxymethyl)-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidin-4-ol

• ChemBase编号: 592881
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)c(ocn1)C(C)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C13H20N2O4/c1-9(2)11-10(14-8-19-11)12(17)15-5-3-13(18,7-16)4-6-15/h8-9,16,18H,3-7H2,1-2H3
• InChIKey: HNWJLNOUKGOGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-isopropyl-1,3-oxazole-4-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76223725
• LogD (pH = 7.4): -0.76223737
• Log P: -0.7622372
• 摩尔折射率: 69.3187 cm^3
• 极化性: 26.262556 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.29
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3