2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propane-1,3-diol

• ChemBase编号: 509299
• 分子式: C12H25NO4
• 平均质量: 247.3312
• 单一同位素质量: 247.17835829
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)C(CO)CO
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(CO)CO
• InChI: InChI=1S/C12H25NO4/c1-10-7-13(11(8-14)9-15)5-3-12(10,16)4-6-17-2/h10-11,14-16H,3-9H2,1-2H3/t10-,12-/m1/s1
• InChIKey: XUKYYNCKLYCCIZ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propane-1,3-diol
• IUPAC传统名: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propane-1,3-diol
• 别名: 2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-1,3-propanediol

理论计算性质

JChem

• Acid pKa: 14.239823
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.389832
• LogD (pH = 7.4): -2.6720176
• Log P: -1.3961314
• 摩尔折射率: 66.1821 cm^3
• 极化性: 26.211813 Å^3
• 极化表面积: 73.16 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: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: 0.11
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 6