(3S,4S)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 551297
• 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)CN1C[C@@H]([C@H](CC1)O)O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C18H24N2O4/c1-3-23-17-7-5-4-6-13(17)18-19-14(12(2)24-18)10-20-9-8-15(21)16(22)11-20/h4-7,15-16,21-22H,3,8-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: AGPMQNPRBLZTCB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.659076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5398233
• LogD (pH = 7.4): 0.8377657
• Log P: 0.98923904
• 摩尔折射率: 101.0724 cm^3
• 极化性: 35.79977 Å^3
• 极化表面积: 78.96 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: 2
• Log P: 1.24
• LOG S: -1.68
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5