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

• ChemBase编号: 318401
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: c1(nc(c(o1)C)CN1CCN(Cc2ccncc2)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1)Cc1ccncc1)C)F
• InChI: InChI=1S/C21H22F2N4O/c1-15-20(25-21(28-15)18-12-17(22)2-3-19(18)23)14-27-10-8-26(9-11-27)13-16-4-6-24-7-5-16/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: FFLKVEHNOOKMIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9627451
• LogD (pH = 7.4): 2.5311205
• Log P: 2.8016615
• 摩尔折射率: 113.9778 cm^3
• 极化性: 39.74233 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.08
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5