(3S,4S)-1-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}piperidine-3,4-diol

• ChemBase编号: 564144
• 分子式: C14H15F3N4O3S
• 平均质量: 376.3541096
• 单一同位素质量: 376.08169602
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)N2C[C@@H]([C@H](CC2)O)O)cs1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N4O3S/c1-7-4-11(14(15,16)17)21(19-7)13-18-8(6-25-13)12(24)20-3-2-9(22)10(23)5-20/h4,6,9-10,22-23H,2-3,5H2,1H3/t9-,10-/m0/s1
• InChIKey: XXKFSAWZDVWRTM-UWVGGRQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64286315
• LogD (pH = 7.4): 0.6429334
• Log P: 0.64293456
• 摩尔折射率: 82.8653 cm^3
• 极化性: 30.402332 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: -0.18
• LOG S: -3.1
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 2