(3R,4R)-4-ethyl-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine-3,4-diol

• ChemBase编号: 650348
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H20N4O3/c1-2-16(23)8-9-19(11-14(16)21)15(22)13-10-20(18-17-13)12-6-4-3-5-7-12/h3-7,10,14,21,23H,2,8-9,11H2,1H3/t14-,16-/m1/s1
• InChIKey: BJRXKLVFJTZBLP-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.38149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79289514
• LogD (pH = 7.4): 0.7928948
• Log P: 0.7928952
• 摩尔折射率: 85.2601 cm^3
• 极化性: 32.79627 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: -0.07
• LOG S: -2.76
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3