1-[(2-hydroxy-5-phenylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 686900
• 分子式: C25H24F3NO2
• 平均质量: 427.4587696
• 单一同位素质量: 427.17591367
• SMILES: C(c1cc(C2(CCN(Cc3cc(ccc3O)c3ccccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C25H24F3NO2/c26-25(27,28)22-8-4-7-21(16-22)24(31)11-13-29(14-12-24)17-20-15-19(9-10-23(20)30)18-5-2-1-3-6-18/h1-10,15-16,30-31H,11-14,17H2
• InChIKey: BMRJHGTXKNVDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxy-5-phenylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(2-hydroxy-5-phenylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(4-hydroxy-3-biphenylyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 8.184777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.847829
• LogD (pH = 7.4): 3.327698
• Log P: 4.0455136
• 摩尔折射率: 115.918 cm^3
• 极化性: 44.815624 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 5.04
• LOG S: -6.28
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4