1-[(4-hydroxy-3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 681282
• 分子式: C20H22F3NO2
• 平均质量: 365.3893896
• 单一同位素质量: 365.16026361
• SMILES: C(c1cc(C2(CCN(Cc3cc(c(cc3)O)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Cc1cc(ccc1O)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3NO2/c1-14-11-15(5-6-18(14)25)13-24-9-7-19(26,8-10-24)16-3-2-4-17(12-16)20(21,22)23/h2-6,11-12,25-26H,7-10,13H2,1H3
• InChIKey: XDWOQQMUUCCFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(4-hydroxy-3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(4-hydroxy-3-methylbenzyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.1421425
• LogD (pH = 7.4): 2.9006355
• Log P: 3.8073044
• 摩尔折射率: 95.823 cm^3
• 极化性: 35.733143 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.867878
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.53
• LOG S: -2.44
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3