3-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 557418
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(=O)(N1CCC(N2C(=O)OCC2)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C19H26N4O4/c24-18(22-6-3-16(4-7-22)23-10-13-27-19(23)25)17(15-2-1-5-20-14-15)21-8-11-26-12-9-21/h1-2,5,14,16-17H,3-4,6-13H2
• InChIKey: HMOUBGSHUNAOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[4-morpholinyl(3-pyridinyl)acetyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6738616
• LogD (pH = 7.4): -0.49257725
• Log P: -0.48971453
• 摩尔折射率: 98.3407 cm^3
• 极化性: 38.40161 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.68
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 4