(3R,4R)-1-[2-(benzyloxy)benzoyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 738098
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(O)CC)O)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-2-21(25)12-13-22(14-19(21)23)20(24)17-10-6-7-11-18(17)26-15-16-8-4-3-5-9-16/h3-11,19,23,25H,2,12-15H2,1H3/t19-,21-/m1/s1
• InChIKey: XKNHYDJRVCIZCR-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(benzyloxy)benzoyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[2-(benzyloxy)benzoyl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[2-(benzyloxy)benzoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.268904
• LogD (pH = 7.4): 2.2689037
• Log P: 2.268904
• 摩尔折射率: 99.9892 cm^3
• 极化性: 38.67088 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.74
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5