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

• ChemBase编号: 527550
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: c1(nc(c(o1)C)CN1CCN(Cc2ncccc2C)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(c(o1)C)CN1CCN(CC1)Cc1ncccc1C)F
• InChI: InChI=1S/C22H24F2N4O/c1-15-4-3-7-25-20(15)13-27-8-10-28(11-9-27)14-21-16(2)29-22(26-21)18-12-17(23)5-6-19(18)24/h3-7,12H,8-11,13-14H2,1-2H3
• InChIKey: HVCDZEDCXVLGJP-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-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9437813
• LogD (pH = 7.4): 3.2715662
• Log P: 3.396555
• 摩尔折射率: 118.4968 cm^3
• 极化性: 41.50504 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: 3.43
• LOG S: -2.99
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5