(3S,4R)-4-methyl-1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 862449
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1C[C@@H]([C@@](CC1)(O)C)O)c2)C(F)(F)F
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3/c1-14(24)4-5-21(7-11(14)22)12(23)8-2-3-9-10(6-8)20-13(19-9)15(16,17)18/h2-3,6,11,22,24H,4-5,7H2,1H3,(H,19,20)/t11-,14+/m0/s1
• InChIKey: JYVCATQBMUZMMH-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.734115
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7208482
• LogD (pH = 7.4): 0.70401824
• Log P: 0.7212314
• 摩尔折射率: 78.7508 cm^3
• 极化性: 30.248064 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.0
• LOG S: -3.01
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2