2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 555659
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: C1(=O)N(CC(=O)NCC2CN(c3ncccn3)CCC2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H21N5O3/c21-13(11-20-7-8-23-15(20)22)18-9-12-3-1-6-19(10-12)14-16-4-2-5-17-14/h2,4-5,12H,1,3,6-11H2,(H,18,21)
• InChIKey: XDEKFHPSRCSYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.966549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.067329794
• LogD (pH = 7.4): -0.06512201
• Log P: -0.06509377
• 摩尔折射率: 83.9965 cm^3
• 极化性: 31.675798 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.23
• LOG S: -3.04
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5