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

• ChemBase编号: 859196
• 分子式: C21H26F2N2O4
• 平均质量: 408.4389464
• 单一同位素质量: 408.18606376
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F)O)C
• InChI: InChI=1S/C21H26F2N2O4/c1-13(2)9-19(26)14-5-7-25(8-6-14)21(27)18-11-16(29-24-18)12-28-20-4-3-15(22)10-17(20)23/h3-4,10-11,13-14,19,26H,5-9,12H2,1-2H3
• InChIKey: MTCMADCJOVYAOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2431862
• LogD (pH = 7.4): 3.2431862
• Log P: 3.2431862
• 摩尔折射率: 104.0206 cm^3
• 极化性: 39.05145 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.1
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6