1-(3,3,3-trifluoro-2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 459742
• 分子式: C16H19F6NO
• 平均质量: 355.3185792
• 单一同位素质量: 355.13708355
• SMILES: C(C(CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F6NO/c1-11(15(17,18)19)10-23-7-5-14(24,6-8-23)12-3-2-4-13(9-12)16(20,21)22/h2-4,9,11,24H,5-8,10H2,1H3
• InChIKey: JXZPDJBWFSYCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3,3-trifluoro-2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(3,3,3-trifluoro-2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 4-[3-(trifluoromethyl)phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8806782
• LogD (pH = 7.4): 2.6634686
• Log P: 3.42295
• 摩尔折射率: 78.7134 cm^3
• 极化性: 28.878849 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.27
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5