methyl 4-(5-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 788460
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: n1c(noc1CN1C[C@@H]([C@H](CC1)O)O)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C16H19N3O5/c1-23-16(22)11-4-2-10(3-5-11)15-17-14(24-18-15)9-19-7-6-12(20)13(21)8-19/h2-5,12-13,20-21H,6-9H2,1H3/t12-,13-/m0/s1
• InChIKey: QAQVMQGJRYPOMK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[(3S*,4S*)-3,4-dihydroxy-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• Acid pKa: 13.658998
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17750743
• LogD (pH = 7.4): 0.87812245
• Log P: 0.9398727
• 摩尔折射率: 96.8016 cm^3
• 极化性: 33.287743 Å^3
• 极化表面积: 108.92 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: 8
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.05
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 5