{1-[(2-fluoro-5-methoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 434236
• 分子式: C22H25F4NO2
• 平均质量: 411.4330128
• 单一同位素质量: 411.18214193
• SMILES: C(c1cc(CC2(CCN(Cc3c(ccc(c3)OC)F)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C22H25F4NO2/c1-29-19-5-6-20(23)17(12-19)14-27-9-7-21(15-28,8-10-27)13-16-3-2-4-18(11-16)22(24,25)26/h2-6,11-12,28H,7-10,13-15H2,1H3
• InChIKey: BKJWOFDKLWVZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-fluoro-5-methoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2-fluoro-5-methoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-(2-fluoro-5-methoxybenzyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2000606
• LogD (pH = 7.4): 3.9388237
• Log P: 4.5125556
• 摩尔折射率: 104.8904 cm^3
• 极化性: 39.214725 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -4.52
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5