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

• ChemBase编号: 848936
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(O)CO)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H26N2O5/c1-13-16(11-21-8-6-19(23,12-22)7-9-21)20-18(26-13)15-10-14(24-2)4-5-17(15)25-3/h4-5,10,22-23H,6-9,11-12H2,1-3H3
• InChIKey: NJHPNDAHADUPBS-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}-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80769
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.295764
• LogD (pH = 7.4): 0.18926965
• Log P: 0.3987212
• 摩尔折射率: 107.8718 cm^3
• 极化性: 38.33132 Å^3
• 极化表面积: 88.19 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: 7
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.56
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 6