(3R,4R)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 309217
• 分子式: C6H13NO2
• 平均质量: 131.17292
• 单一同位素质量: 131.09462866
• SMILES: N1C[C@@H]([C@@H](CO)CC1)O
• Canonical SMILES: OC[C@H]1CCNC[C@@H]1O
• InChI: InChI=1S/C6H13NO2/c8-4-5-1-2-7-3-6(5)9/h5-9H,1-4H2/t5-,6+/m1/s1
• InChIKey: COQKGJIYPZVMSJ-RITPCOANSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)piperidin-3-ol
• 别名: trans-4-(hydroxymethyl)-3-piperidinol

登记号

• CAS号: 195628-18-3
• MDL号: MFCD21090680

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.60735
• LogD (pH = 7.4): -3.4488924
• Log P: -1.447565
• 摩尔折射率: 34.4984 cm^3
• 极化性: 13.835553 Å^3
• 极化表面积: 52.49 Å^2