3-(hydroxymethyl)-1-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)piperidin-3-ol

• ChemBase编号: 588788
• 分子式: C17H19F3N2O4
• 平均质量: 372.3389696
• 单一同位素质量: 372.12969176
• SMILES: c1(noc(c1)CN1CC(O)(CO)CCC1)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1onc(c1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H19F3N2O4/c18-17(19,20)25-15-5-2-1-4-13(15)14-8-12(26-21-14)9-22-7-3-6-16(24,10-22)11-23/h1-2,4-5,8,23-24H,3,6-7,9-11H2
• InChIKey: QORFQXWKNVXJFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-({3-[2-(trifluoromethoxy)phenyl]-5-isoxazolyl}methyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32110333
• LogD (pH = 7.4): 2.067679
• Log P: 2.6725056
• 摩尔折射率: 83.4401 cm^3
• 极化性: 34.01792 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.66
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6