4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine

• ChemBase编号: 779219
• 分子式: C23H26F3N3
• 平均质量: 401.4678496
• 单一同位素质量: 401.20788251
• SMILES: C(c1cc(c2c(ncnc2)C2CCN(CC3CC=CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1cncnc1C1CCN(CC1)CC1CCC=CC1)(F)F
• InChI: InChI=1S/C23H26F3N3/c24-23(25,26)20-8-4-7-19(13-20)21-14-27-16-28-22(21)18-9-11-29(12-10-18)15-17-5-2-1-3-6-17/h1-2,4,7-8,13-14,16-18H,3,5-6,9-12,15H2
• InChIKey: DUSKONTUZXPVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 4-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine
• 别名: 4-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-5-[3-(trifluoromethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.48198
• LogD (pH = 7.4): 2.3626587
• Log P: 4.945167
• 摩尔折射率: 111.0116 cm^3
• 极化性: 42.23132 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.86
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4