1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-(pyridin-2-yl)piperazine

• ChemBase编号: 502434
• 分子式: C21H21F3N4O
• 平均质量: 402.4128496
• 单一同位素质量: 402.16674597
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ccccn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N4O/c1-15-18(14-27-9-11-28(12-10-27)19-7-2-3-8-25-19)26-20(29-15)16-5-4-6-17(13-16)21(22,23)24/h2-8,13H,9-12,14H2,1H3
• InChIKey: ZDSPUYFWBIVGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-(pyridin-2-yl)piperazine
• 别名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6416855
• LogD (pH = 7.4): 4.0737844
• Log P: 4.155211
• 摩尔折射率: 115.7181 cm^3
• 极化性: 39.175816 Å^3
• 极化表面积: 45.4 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: 3.27
• LOG S: -5.51
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4