ethyl 4-(2-phenylethyl)-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate

• ChemBase编号: 552149
• 分子式: C25H29NO2
• 平均质量: 375.50326
• 单一同位素质量: 375.21982917
• SMILES: C1(C(=O)OCC)(CCc2ccccc2)CCN(CC1)CC#Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC#Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C25H29NO2/c1-2-28-24(27)25(16-15-23-12-7-4-8-13-23)17-20-26(21-18-25)19-9-14-22-10-5-3-6-11-22/h3-8,10-13H,2,15-21H2,1H3
• InChIKey: QNZASXBBNXPNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-(3-phenyl-2-propyn-1-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7452798
• LogD (pH = 7.4): 5.2896
• Log P: 5.543255
• 摩尔折射率: 111.9302 cm^3
• 极化性: 44.357185 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -6.12
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7