ethyl 4-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 408273
• 分子式: C17H28N4O5
• 平均质量: 368.42802
• 单一同位素质量: 368.20597002
• SMILES: C1(=O)N(CC(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)CCO1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H28N4O5/c1-2-25-16(23)19-8-6-18(7-9-19)14-4-3-5-20(12-14)15(22)13-21-10-11-26-17(21)24/h14H,2-13H2,1H3
• InChIKey: IBMWKHMLQRCVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.373013
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6917671
• LogD (pH = 7.4): -0.5587934
• Log P: -0.4824551
• 摩尔折射率: 93.5379 cm^3
• 极化性: 36.51566 Å^3
• 极化表面积: 82.63 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -0.76
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3