1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-ol

• ChemBase编号: 495973
• 分子式: C16H16F2N2O4
• 平均质量: 338.3060464
• 单一同位素质量: 338.10781344
• SMILES: c1(C(=O)N2CC(O)CCC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: OC1CCCN(C1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H16F2N2O4/c17-10-3-4-15(13(18)6-10)23-9-12-7-14(19-24-12)16(22)20-5-1-2-11(21)8-20/h3-4,6-7,11,21H,1-2,5,8-9H2
• InChIKey: QXQCJKYAOOQHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-ol
• IUPAC传统名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-ol
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5693034
• LogD (pH = 7.4): 1.5693033
• Log P: 1.5693034
• 摩尔折射率: 80.8894 cm^3
• 极化性: 29.966368 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 1.2
• LOG S: -4.22
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4