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

• ChemBase编号: 708838
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(nc(c(o1)C)CN1CC(O)(CCC1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCCC(C1)(C)O
• InChI: InChI=1S/C18H23FN2O3/c1-12-16(10-21-8-4-7-18(2,22)11-21)20-17(24-12)14-6-5-13(23-3)9-15(14)19/h5-6,9,22H,4,7-8,10-11H2,1-3H3
• InChIKey: PWIQJPIVZHPKAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.055954523
• LogD (pH = 7.4): 1.6705847
• Log P: 2.2034073
• 摩尔折射率: 99.8605 cm^3
• 极化性: 34.849194 Å^3
• 极化表面积: 58.73 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: 2.35
• LOG S: -2.64
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4