ethyl 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 732127
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C1(CN(C(=O)CCN2OCCC2)CCC1)(C(=O)OCC)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H32N2O4/c1-2-28-22(27)23(13-6-11-20-9-4-3-5-10-20)14-7-15-24(19-23)21(26)12-17-25-16-8-18-29-25/h3-6,9-11H,2,7-8,12-19H2,1H3/b11-6+
• InChIKey: ZQUWVVOAMRWIPN-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-(2-isoxazolidinyl)propanoyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5229318
• LogD (pH = 7.4): 2.5230956
• Log P: 2.5230975
• 摩尔折射率: 113.4975 cm^3
• 极化性: 44.202255 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.29
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7