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

• ChemBase编号: 497490
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C18H24N2O5/c1-11-13(9-20-7-6-14(21)15(22)10-20)19-18(25-11)12-4-5-16(23-2)17(8-12)24-3/h4-5,8,14-15,21-22H,6-7,9-10H2,1-3H3/t14-,15-/m0/s1
• InChIKey: NODQPCDBKBZBEF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(3,4-dimethoxyphenyl)-5-methyl-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0899954
• LogD (pH = 7.4): 0.31201935
• Log P: 0.47475982
• 摩尔折射率: 102.787 cm^3
• 极化性: 36.49042 Å^3
• 极化表面积: 88.19 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: 7
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.77
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 5