2-{[(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 729032
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1ncccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1oc(c(n1)CN1CCC(CC1)OCc1ccccn1)C)F
• InChI: InChI=1S/C22H23F2N3O2/c1-15-21(26-22(29-15)19-12-16(23)5-6-20(19)24)13-27-10-7-18(8-11-27)28-14-17-4-2-3-9-25-17/h2-6,9,12,18H,7-8,10-11,13-14H2,1H3
• InChIKey: XOIBBDNOQAVZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9192062
• LogD (pH = 7.4): 2.5941753
• Log P: 2.9972
• 摩尔折射率: 115.881 cm^3
• 极化性: 40.765648 Å^3
• 极化表面积: 51.39 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: 2.57
• LOG S: -4.65
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6