3-(2-oxo-2-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 416894
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(nnc1)CC1CCN(C(=O)CN2C(=O)OCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H23N5O3/c25-18(13-23-10-11-27-19(23)26)22-8-6-15(7-9-22)12-17-21-20-14-24(17)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2
• InChIKey: SRFWTXZQQLEJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-oxo-2-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-oxo-2-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.388437
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36685073
• LogD (pH = 7.4): 0.36729833
• Log P: 0.36730406
• 摩尔折射率: 110.5907 cm^3
• 极化性: 38.391823 Å^3
• 极化表面积: 80.56 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: 0.71
• LOG S: -2.5
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5