4-(hydroxymethyl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 590907
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N2O4/c19-11-16(21)6-8-18(9-7-16)15(20)14-10-13(17-22-14)12-4-2-1-3-5-12/h1-5,10,19,21H,6-9,11H2
• InChIKey: BWXXFVMMQUZGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(3-phenylisoxazol-5-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): 0.14058664
• LogD (pH = 7.4): 0.14058657
• Log P: 0.14058675
• 摩尔折射率: 80.9197 cm^3
• 极化性: 31.677422 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: -1.35
• LOG S: -1.56
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3