ethyl 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 412453
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(o1)C#CC(O)(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H31NO5/c1-4-32-25(30)27(16-8-12-21-10-6-5-7-11-21)17-9-19-28(20-27)24(29)23-14-13-22(33-23)15-18-26(2,3)31/h5-8,10-14,31H,4,9,16-17,19-20H2,1-3H3/b12-8+
• InChIKey: QOCGFCGRLNKGBX-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.583873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1311545
• LogD (pH = 7.4): 4.1311545
• Log P: 4.1311545
• 摩尔折射率: 125.9642 cm^3
• 极化性: 48.481678 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.99
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 7