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

• ChemBase编号: 548365
• 分子式: C16H16F2N2O4
• 平均质量: 338.3060464
• 单一同位素质量: 338.10781344
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H16F2N2O4/c17-10-1-2-15(13(18)7-10)23-9-12-8-14(19-24-12)16(22)20-5-3-11(21)4-6-20/h1-2,7-8,11,21H,3-6,9H2
• InChIKey: PPAIVQWCOCRNAK-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-4-ol
• IUPAC传统名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-ol
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1119004
• LogD (pH = 7.4): 1.1119004
• Log P: 1.1119004
• 摩尔折射率: 81.1102 cm^3
• 极化性: 29.96637 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: 0.17
• LOG S: -4.04
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4