(3R,4R)-4-ethyl-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine-3,4-diol

• ChemBase编号: 831991
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C19H23NO4/c1-3-19(23)9-10-20(12-16(19)21)18(22)15-11-13(2)24-17(15)14-7-5-4-6-8-14/h4-8,11,16,21,23H,3,9-10,12H2,1-2H3/t16-,19-/m1/s1
• InChIKey: GTQJSTOWGGEOHX-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(5-methyl-2-phenyl-3-furoyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6091355
• LogD (pH = 7.4): 1.6091352
• Log P: 1.6091355
• 摩尔折射率: 91.5902 cm^3
• 极化性: 36.146935 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3