4-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-[3-(trifluoromethyl)phenyl]pyrimidine

• ChemBase编号: 454787
• 分子式: C26H24F3N5
• 平均质量: 463.4974696
• 单一同位素质量: 463.19838045
• SMILES: n1(ncc(c1)CN1CCC(c2c(c3cc(C(F)(F)F)ccc3)cncn2)CC1)c1ccccc1
• Canonical SMILES: FC(c1cccc(c1)c1cncnc1C1CCN(CC1)Cc1cnn(c1)c1ccccc1)(F)F
• InChI: InChI=1S/C26H24F3N5/c27-26(28,29)22-6-4-5-21(13-22)24-15-30-18-31-25(24)20-9-11-33(12-10-20)16-19-14-32-34(17-19)23-7-2-1-3-8-23/h1-8,13-15,17-18,20H,9-12,16H2
• InChIKey: NLFJJLFETOXPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-[3-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 4-{1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl}-5-[3-(trifluoromethyl)phenyl]pyrimidine
• 别名: 4-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 2.282652
• LogD (pH = 7.4): 4.054294
• Log P: 5.003097
• 摩尔折射率: 127.1243 cm^3
• 极化性: 48.812817 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -6.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5