2-{4-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]phenoxy}pyrimidine

• ChemBase编号: 641342
• 分子式: C26H24F3N5O
• 平均质量: 479.4968696
• 单一同位素质量: 479.19329507
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccc(cc1)Oc1ncccn1)(F)F
• InChI: InChI=1S/C26H24F3N5O/c27-26(28,29)21-4-1-3-20(15-21)23-16-32-33-24(23)19-9-13-34(14-10-19)17-18-5-7-22(8-6-18)35-25-30-11-2-12-31-25/h1-8,11-12,15-16,19H,9-10,13-14,17H2,(H,32,33)
• InChIKey: QDJXYKYLNFDRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]phenoxy}pyrimidine
• IUPAC传统名: 2-{4-[(4-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidin-1-yl)methyl]phenoxy}pyrimidine
• 别名: 2-{4-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1-piperidinyl)methyl]phenoxy}pyrimidine

理论计算性质

JChem

• Acid pKa: 14.412334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.042791
• LogD (pH = 7.4): 3.7275503
• Log P: 5.1127
• 摩尔折射率: 128.9892 cm^3
• 极化性: 48.906166 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.91
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6