1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-ol

• ChemBase编号: 339842
• 分子式: C16H16ClFN2O4
• 平均质量: 354.7606432
• 单一同位素质量: 354.0782629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H16ClFN2O4/c17-12-7-10(18)1-2-14(12)23-9-15-19-13(8-24-15)16(22)20-5-3-11(21)4-6-20/h1-2,7-8,11,21H,3-6,9H2
• InChIKey: GYUSORWWGPDQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-ol
• 别名: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}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): 1.3037544
• LogD (pH = 7.4): 1.3037544
• Log P: 1.3037544
• 摩尔折射率: 84.4155 cm^3
• 极化性: 32.138084 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: 0.29
• LOG S: -4.12
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4