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

• ChemBase编号: 773474
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C(=O)(N1CCC(c2ncncc2)CC1)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncn1)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C19H21N5O3/c25-18(23-8-5-14(6-9-23)17-4-7-20-13-21-17)22-15-2-1-3-16(12-15)24-10-11-27-19(24)26/h1-4,7,12-14H,5-6,8-11H2,(H,22,25)
• InChIKey: JMZVNLZHSPKLDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.115733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.35184
• LogD (pH = 7.4): 1.3518662
• Log P: 1.3518674
• 摩尔折射率: 100.0766 cm^3
• 极化性: 37.507023 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.64
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3