(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 720096
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C13H16N4O3/c1-13(20)4-5-17(7-11(13)18)12(19)8-2-3-9-10(6-8)15-16-14-9/h2-3,6,11,18,20H,4-5,7H2,1H3,(H,14,15,16)/t11-,13+/m0/s1
• InChIKey: XMLVXJHQJPPAPC-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.206038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.49321777
• LogD (pH = 7.4): -0.5537984
• Log P: -0.4923838
• 摩尔折射率: 72.3895 cm^3
• 极化性: 28.194807 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.62
• LOG S: -2.0
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 1