1-[(2,2-dimethyloxan-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 855926
• 分子式: C20H28F3NO2
• 平均质量: 371.4370296
• 单一同位素质量: 371.2072138
• SMILES: C(c1cc(C2(CCN(CC3CC(OCC3)(C)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H28F3NO2/c1-18(2)13-15(6-11-26-18)14-24-9-7-19(25,8-10-24)16-4-3-5-17(12-16)20(21,22)23/h3-5,12,15,25H,6-11,13-14H2,1-2H3
• InChIKey: FRDSPDYPAQVJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24479091
• LogD (pH = 7.4): 0.99820566
• Log P: 3.1532578
• 摩尔折射率: 96.5388 cm^3
• 极化性: 36.641945 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.33
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4