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

• ChemBase编号: 840649
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C16H20N4O3/c1-2-16(23)7-8-19(9-14(16)21)15(22)12-3-5-13(6-4-12)20-10-17-18-11-20/h3-6,10-11,14,21,23H,2,7-9H2,1H3/t14-,16-/m1/s1
• InChIKey: HGCGNUGBLRLLSG-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49532095
• LogD (pH = 7.4): -0.4951871
• Log P: -0.49518496
• 摩尔折射率: 97.078 cm^3
• 极化性: 32.7919 Å^3
• 极化表面积: 91.48 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: 2
• Log P: -0.54
• LOG S: -2.36
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3