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

• ChemBase编号: 421791
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: c1(nc(c(o1)C)CN1CCC(C(O)(C)C)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCC(CC1)C(O)(C)C
• InChI: InChI=1S/C20H27FN2O3/c1-13-18(12-23-9-7-14(8-10-23)20(2,3)24)22-19(26-13)16-6-5-15(25-4)11-17(16)21/h5-6,11,14,24H,7-10,12H2,1-4H3
• InChIKey: LDBSBMHWJRZJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39069214
• LogD (pH = 7.4): 2.1103659
• Log P: 2.6231802
• 摩尔折射率: 109.3181 cm^3
• 极化性: 38.52205 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: 2.73
• LOG S: -3.17
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5