{1-[(2,4-dimethoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 391990
• 分子式: C23H28F3NO3
• 平均质量: 423.4685296
• 单一同位素质量: 423.20212842
• SMILES: C(c1c(CC2(CCN(Cc3c(cc(cc3)OC)OC)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1OC)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H28F3NO3/c1-29-19-8-7-18(21(13-19)30-2)15-27-11-9-22(16-28,10-12-27)14-17-5-3-4-6-20(17)23(24,25)26/h3-8,13,28H,9-12,14-16H2,1-2H3
• InChIKey: OSZKOYPHKSSAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,4-dimethoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2,4-dimethoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-(2,4-dimethoxybenzyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6260542
• LogD (pH = 7.4): 3.399246
• Log P: 4.2121825
• 摩尔折射率: 111.1372 cm^3
• 极化性: 42.01257 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -3.62
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5