(3S,4S)-1-[2,4-bis(trifluoromethyl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 714329
• 分子式: C14H13F6NO3
• 平均质量: 357.2483392
• 单一同位素质量: 357.0799626
• SMILES: N1(C(=O)c2c(C(F)(F)F)cc(C(F)(F)F)cc2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H13F6NO3/c15-13(16,17)7-1-2-8(9(5-7)14(18,19)20)12(24)21-4-3-10(22)11(23)6-21/h1-2,5,10-11,22-23H,3-4,6H2/t10-,11-/m0/s1
• InChIKey: OHEPGVHOAHRTHS-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6547
• LogD (pH = 7.4): 1.6546999
• Log P: 1.6547002
• 摩尔折射率: 71.6986 cm^3
• 极化性: 25.758482 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.09
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1