N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 462473
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N2CCN(CC2)c2cnccc2)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C19H21N5O3/c25-18(23-10-8-22(9-11-23)15-4-3-7-20-14-15)21-16-5-1-2-6-17(16)24-12-13-27-19(24)26/h1-7,14H,8-13H2,(H,21,25)
• InChIKey: ZRPVBWORUTVNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-pyridin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.14165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.107099
• LogD (pH = 7.4): 1.3891481
• Log P: 1.3948728
• 摩尔折射率: 101.4163 cm^3
• 极化性: 37.69303 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.46
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3