4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine

• ChemBase编号: 860438
• 分子式: C25H24F3N3O2
• 平均质量: 455.4721696
• 单一同位素质量: 455.18206168
• SMILES: C(c1cc(c2c(ncnc2)C2CCN(Cc3cc4c(OCCO4)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1cncnc1C1CCN(CC1)Cc1ccc2c(c1)OCCO2)(F)F
• InChI: InChI=1S/C25H24F3N3O2/c26-25(27,28)20-3-1-2-19(13-20)21-14-29-16-30-24(21)18-6-8-31(9-7-18)15-17-4-5-22-23(12-17)33-11-10-32-22/h1-5,12-14,16,18H,6-11,15H2
• InChIKey: HUOFUJYCROLWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-5-[3-(trifluoromethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6644489
• LogD (pH = 7.4): 3.4323819
• Log P: 4.430411
• 摩尔折射率: 119.72 cm^3
• 极化性: 46.086628 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.44
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4