1-(pyridin-4-yl)-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine

• ChemBase编号: 441566
• 分子式: C21H19F3N4O3
• 平均质量: 432.3957696
• 单一同位素质量: 432.14092515
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H19F3N4O3/c22-21(23,24)15-2-1-3-17(12-15)30-14-18-13-19(26-31-18)20(29)28-10-8-27(9-11-28)16-4-6-25-7-5-16/h1-7,12-13H,8-11,14H2
• InChIKey: PBNSSODKOKSNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-yl)-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• IUPAC传统名: 1-(pyridin-4-yl)-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• 别名: 1-(4-pyridinyl)-4-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9239221
• LogD (pH = 7.4): 2.0722315
• Log P: 2.9068527
• 摩尔折射率: 107.3185 cm^3
• 极化性: 38.92947 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -5.3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5