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

• ChemBase编号: 733015
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N2O4/c19-11-16(21)6-8-18(9-7-16)15(20)13-10-14(22-17-13)12-4-2-1-3-5-12/h1-5,10,19,21H,6-9,11H2
• InChIKey: YRSYOPAZTAIGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(5-phenylisoxazol-3-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): 0.14058673
• LogD (pH = 7.4): 0.14058657
• Log P: 0.14058675
• 摩尔折射率: 80.9197 cm^3
• 极化性: 31.68087 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: -0.85
• LOG S: -1.99
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3