3-{[1-(2-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 319012
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CN1C(=O)OCC1)c1c(F)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CN1CCOC1=O)c1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-23-8-6-14(7-9-23)12-17-21-18(13-24-10-11-27-19(24)26)25(22-17)16-5-3-2-4-15(16)20/h2-5,14H,6-13H2,1H3
• InChIKey: WUFLLIKVAYIDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[2-(2-fluorophenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-({1-(2-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76605064
• LogD (pH = 7.4): 0.92302054
• Log P: 2.4446194
• 摩尔折射率: 100.5315 cm^3
• 极化性: 38.364006 Å^3
• 极化表面积: 63.49 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: 2.46
• LOG S: -3.02
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5