{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 757180
• 分子式: C21H24F3NO2
• 平均质量: 379.4159696
• 单一同位素质量: 379.17591367
• SMILES: C(c1c(CC2(CCN(CC2)C/C=C/c2occc2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C/C=C/c1ccco1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H24F3NO2/c22-21(23,24)19-8-2-1-5-17(19)15-20(16-26)9-12-25(13-10-20)11-3-6-18-7-4-14-27-18/h1-8,14,26H,9-13,15-16H2/b6-3+
• InChIKey: XLSLZJMQUQJKNU-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7709063
• LogD (pH = 7.4): 3.5298982
• Log P: 4.197687
• 摩尔折射率: 100.9203 cm^3
• 极化性: 37.359226 Å^3
• 极化表面积: 36.61 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: 4.11
• LOG S: -4.14
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6