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

• ChemBase编号: 571583
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)C(O)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCC(CC1)C(O)C)C)OC
• InChI: InChI=1S/C20H28N2O4/c1-13(23)15-7-9-22(10-8-15)12-18-14(2)26-20(21-18)17-11-16(24-3)5-6-19(17)25-4/h5-6,11,13,15,23H,7-10,12H2,1-4H3
• InChIKey: SSPDQAGGTDRZSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15889086
• LogD (pH = 7.4): 1.5521865
• Log P: 2.0422304
• 摩尔折射率: 110.9267 cm^3
• 极化性: 39.535458 Å^3
• 极化表面积: 67.96 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: 1
• Log P: 2.48
• LOG S: -2.94
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6