(3R,4R)-4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol

• ChemBase编号: 698213
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(noc1c1ccccc1)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C14H17N3O3/c18-9-11-6-7-17(8-12(11)19)14-15-13(20-16-14)10-4-2-1-3-5-10/h1-5,11-12,18-19H,6-9H2/t11-,12+/m1/s1
• InChIKey: FHNZINKVFXQCCQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.208184
• LogD (pH = 7.4): 1.2081851
• Log P: 1.2081852
• 摩尔折射率: 85.9553 cm^3
• 极化性: 28.431316 Å^3
• 极化表面积: 82.62 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: 0.12
• LOG S: -1.31
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 3