ethyl 1-(3-phenylprop-2-ynoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 347107
• 分子式: C26H29NO3
• 平均质量: 403.51336
• 单一同位素质量: 403.21474379
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C26H29NO3/c1-2-30-25(29)26(17-9-14-22-10-5-3-6-11-22)18-20-27(21-19-26)24(28)16-15-23-12-7-4-8-13-23/h3-8,10-13H,2,9,14,17-21H2,1H3
• InChIKey: GAMAMJDTFDLZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-phenylprop-2-ynoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-phenylprop-2-ynoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-1-(3-phenyl-2-propynoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.39195
• LogD (pH = 7.4): 5.39195
• Log P: 5.39195
• 摩尔折射率: 116.3625 cm^3
• 极化性: 45.771313 Å^3
• 极化表面积: 46.61 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: 4.82
• LOG S: -7.45
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7