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

• ChemBase编号: 475590
• 分子式: C25H29NO3
• 平均质量: 391.50266
• 单一同位素质量: 391.21474379
• SMILES: C(#Cc1ccccc1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C25H29NO3/c1-2-28-24(27)25(17-21-29-23-13-7-4-8-14-23)15-19-26(20-16-25)18-9-12-22-10-5-3-6-11-22/h3-8,10-11,13-14H,2,15-21H2,1H3
• InChIKey: JXEXVGDPLCUJIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1768785
• LogD (pH = 7.4): 4.656452
• Log P: 4.862355
• 摩尔折射率: 113.4228 cm^3
• 极化性: 45.010246 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.97
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8