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

• ChemBase编号: 726227
• 分子式: C12H15F3N2O2
• 平均质量: 276.2549096
• 单一同位素质量: 276.10856239
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O2/c1-11(19)3-5-17(7-9(11)18)10-6-8(2-4-16-10)12(13,14)15/h2,4,6,9,18-19H,3,5,7H2,1H3/t9-,11-/m0/s1
• InChIKey: VKHJFRNPCRDROC-ONGXEEELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.468189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.608705
• LogD (pH = 7.4): 1.2243394
• Log P: 1.2442648
• 摩尔折射率: 64.0765 cm^3
• 极化性: 23.3913 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: 1.51
• LOG S: -2.5
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2