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

• ChemBase编号: 389053
• 分子式: C19H20F3NO2
• 平均质量: 351.3628096
• 单一同位素质量: 351.14461355
• SMILES: C(c1cc(C2(CCN(Cc3cc(O)ccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO2/c20-19(21,22)16-5-2-4-15(12-16)18(25)7-9-23(10-8-18)13-14-3-1-6-17(24)11-14/h1-6,11-12,24-25H,7-10,13H2
• InChIKey: UBODRLCVIXIQPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.442951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93846786
• LogD (pH = 7.4): 2.702152
• Log P: 3.263214
• 摩尔折射率: 90.7818 cm^3
• 极化性: 33.978394 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -1.94
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4