(3R,4R)-4-ethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 490156
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C16H20N4O3/c1-2-16(23)7-8-20(9-13(16)21)15(22)12-6-4-3-5-11(12)14-17-10-18-19-14/h3-6,10,13,21,23H,2,7-9H2,1H3,(H,17,18,19)/t13-,16-/m1/s1
• InChIKey: KXMWCYRSXRAEAF-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.823464
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.49686146
• LogD (pH = 7.4): 0.4813262
• Log P: 0.4971024
• 摩尔折射率: 97.186 cm^3
• 极化性: 32.79212 Å^3
• 极化表面积: 102.34 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: 5
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.21
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 3