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

• ChemBase编号: 543108
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCC(CC1)O)OC
• InChI: InChI=1S/C18H24N2O4/c1-12-16(11-20-8-6-13(21)7-9-20)19-18(24-12)15-10-14(22-2)4-5-17(15)23-3/h4-5,10,13,21H,6-9,11H2,1-3H3
• InChIKey: ISOKRUXJKQGBOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7351775
• LogD (pH = 7.4): 0.861278
• Log P: 1.1650544
• 摩尔折射率: 101.6899 cm^3
• 极化性: 35.85611 Å^3
• 极化表面积: 67.96 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.86
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5