(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 855769
• 分子式: C13H19NO5
• 平均质量: 269.29366
• 单一同位素质量: 269.12632271
• SMILES: N1(C(=O)c2oc(cc2)OCC)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CC[C@@H]([C@@H](C1)O)CO
• InChI: InChI=1S/C13H19NO5/c1-2-18-12-4-3-11(19-12)13(17)14-6-5-9(8-15)10(16)7-14/h3-4,9-10,15-16H,2,5-8H2,1H3/t9-,10-/m1/s1
• InChIKey: WCCWMAMPFFKIFF-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(5-ethoxy-2-furoyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63477397
• LogD (pH = 7.4): -0.63477397
• Log P: -0.63477397
• 摩尔折射率: 67.5908 cm^3
• 极化性: 26.073835 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -1.4
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4