4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine

• ChemBase编号: 500337
• 分子式: C25H24F3N3O
• 平均质量: 439.4727696
• 单一同位素质量: 439.18714706
• SMILES: C(c1cc(c2c(ncnc2)C2CCN(Cc3cc4c(OCC4)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1cncnc1C1CCN(CC1)Cc1ccc2c(c1)CCO2)(F)F
• InChI: InChI=1S/C25H24F3N3O/c26-25(27,28)21-3-1-2-19(13-21)22-14-29-16-30-24(22)18-6-9-31(10-7-18)15-17-4-5-23-20(12-17)8-11-32-23/h1-5,12-14,16,18H,6-11,15H2
• InChIKey: XFPMWDFRDAYIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine
• 别名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-5-[3-(trifluoromethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7714008
• LogD (pH = 7.4): 3.4756453
• Log P: 4.7994957
• 摩尔折射率: 118.5354 cm^3
• 极化性: 45.307053 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.79
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4