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

• ChemBase编号: 635821
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-15-19(13-24-11-10-20(25)21(26)14-24)23-22(27-15)16-6-5-9-18(12-16)28-17-7-3-2-4-8-17/h2-9,12,20-21,25-26H,10-11,13-14H2,1H3/t20-,21-/m0/s1
• InChIKey: QXFQECGEBBTVKI-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72122973
• LogD (pH = 7.4): 2.126213
• Log P: 2.2903895
• 摩尔折射率: 116.1014 cm^3
• 极化性: 41.75781 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: 3.22
• LOG S: -3.72
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5