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

• ChemBase编号: 722802
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H22N2O3/c1-13-17(11-22-9-8-18(23)19(24)12-22)21-20(25-13)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,18-19,23-24H,8-9,11-12H2,1H3/t18-,19-/m0/s1
• InChIKey: DIDOUZARZQULFZ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[5-methyl-2-(2-naphthyl)-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): 0.19913232
• LogD (pH = 7.4): 1.6116761
• Log P: 1.779579
• 摩尔折射率: 106.3108 cm^3
• 极化性: 38.95198 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.55
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3