(3S,4S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3,4-diol

• ChemBase编号: 826393
• 分子式: C11H12ClF3N2O2
• 平均质量: 296.6733896
• 单一同位素质量: 296.05393997
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N2O2/c12-7-3-6(11(13,14)15)4-16-10(7)17-2-1-8(18)9(19)5-17/h3-4,8-9,18-19H,1-2,5H2/t8-,9-/m0/s1
• InChIKey: MHDUQSHAHYWMFR-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.647933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5633733
• LogD (pH = 7.4): 1.5676774
• Log P: 1.5677328
• 摩尔折射率: 64.2431 cm^3
• 极化性: 23.610401 Å^3
• 极化表面积: 56.59 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: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.67
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 1