(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

• ChemBase编号: 4114
• 分子式: C6H13NO3
• 平均质量: 147.17232
• 单一同位素质量: 147.08954328
• SMILES: OC[C@H]1CNC[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1CNC[C@H]([C@@H]1O)O
• InChI: InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
• InChIKey: QPYJXFZUIJOGNX-HSUXUTPPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
• 别名: (3r,4r,5r)-5-(Hydroxymethyl)Piperidine-3,4-Diol

登记号

• PubChem SID: 46505453; 160967546
• PubChem CID: 447607

理论计算性质

JChem

• Acid pKa: 13.516852
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -5.228414
• LogD (pH = 7.4): -3.667671
• Log P: -2.2613895
• 摩尔折射率: 35.4991 cm^3
• 极化性: 14.5027485 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.69
• LOG S: 0.56
• 溶解度: 5.38e+02 g/l

详细说明

DrugBank - DB04545

Drug information: experimental