3-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 481775
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: c1(nc(c(o1)C)CN1CC(O)(CCC1)CC)c1c(ccc(c1)OC)F
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C19H25FN2O3/c1-4-19(23)8-5-9-22(12-19)11-17-13(2)25-18(21-17)15-10-14(24-3)6-7-16(15)20/h6-7,10,23H,4-5,8-9,11-12H2,1-3H3
• InChIKey: YTCHXBKXAFMTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• 别名: 3-ethyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.418882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28939095
• LogD (pH = 7.4): 2.049725
• Log P: 2.7259297
• 摩尔折射率: 104.3845 cm^3
• 极化性: 36.68834 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.21
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5