(3S,4R)-4-(hydroxymethyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 369837
• 分子式: C12H21N3O4
• 平均质量: 271.31284
• 单一同位素质量: 271.15320617
• SMILES: n1c(onc1CCOC)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: COCCc1noc(n1)CN1CC[C@@H]([C@@H](C1)O)CO
• InChI: InChI=1S/C12H21N3O4/c1-18-5-3-11-13-12(19-14-11)7-15-4-2-9(8-16)10(17)6-15/h9-10,16-17H,2-8H2,1H3/t9-,10-/m1/s1
• InChIKey: LTMVXLZSADBJAL-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.45103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8221071
• LogD (pH = 7.4): -0.9126994
• Log P: -0.8713074
• 摩尔折射率: 70.126 cm^3
• 极化性: 26.609116 Å^3
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.07
• LOG S: 0.57
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6