[1-(1-benzofuran-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 849453
• 分子式: C23H24F3NO2
• 平均质量: 403.4373696
• 单一同位素质量: 403.17591367
• SMILES: C(c1cc(CC2(CCN(Cc3oc4c(c3)cccc4)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc2c(o1)cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3NO2/c24-23(25,26)19-6-3-4-17(12-19)14-22(16-28)8-10-27(11-9-22)15-20-13-18-5-1-2-7-21(18)29-20/h1-7,12-13,28H,8-11,14-16H2
• InChIKey: ZKLYGKBLLBOTEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4521977
• LogD (pH = 7.4): 3.0843267
• Log P: 4.6066494
• 摩尔折射率: 106.9294 cm^3
• 极化性: 41.28608 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.08
• LOG S: -5.02
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5