ethyl 1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 676891
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H31NO5/c1-4-30-23(29)25(13-8-12-19-10-6-5-7-11-19)14-9-15-26(18-25)22(28)21-16-20(27)17-24(2,3)31-21/h5-8,10-12,16H,4,9,13-15,17-18H2,1-3H3/b12-8+
• InChIKey: RNUDTNLCMBPTIT-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.369102
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6348054
• LogD (pH = 7.4): 3.6348066
• Log P: 3.6348066
• 摩尔折射率: 120.9508 cm^3
• 极化性: 46.19364 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.46
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5