(4S)-3,3,4-trimethyl-1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 534884
• 分子式: C16H22F3NO2
• 平均质量: 317.3465896
• 单一同位素质量: 317.16026361
• SMILES: C1([C@](CCN(C1)Cc1cc(OC(F)(F)F)ccc1)(O)C)(C)C
• Canonical SMILES: FC(Oc1cccc(c1)CN1CC[C@](C(C1)(C)C)(C)O)(F)F
• InChI: InChI=1S/C16H22F3NO2/c1-14(2)11-20(8-7-15(14,3)21)10-12-5-4-6-13(9-12)22-16(17,18)19/h4-6,9,21H,7-8,10-11H2,1-3H3/t15-/m0/s1
• InChIKey: SPSCCJRCFSBNES-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[3-(trifluoromethoxy)benzyl]piperidin-4-ol

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99587965
• LogD (pH = 7.4): 2.7366323
• Log P: 3.9160655
• 摩尔折射率: 74.7928 cm^3
• 极化性: 30.05926 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.505549

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.44
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4