ethyl 1-(3-phenylprop-2-ynoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 371649
• 分子式: C25H24F3NO3
• 平均质量: 443.4581696
• 单一同位素质量: 443.17082829
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C#Cc1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H24F3NO3/c1-2-32-23(31)24(18-20-10-6-7-11-21(20)25(26,27)28)14-16-29(17-15-24)22(30)13-12-19-8-4-3-5-9-19/h3-11H,2,14-18H2,1H3
• InChIKey: OTNKNGCLEWNTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-phenylprop-2-ynoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-phenylprop-2-ynoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(3-phenyl-2-propynoyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.3806615
• LogD (pH = 7.4): 5.3806615
• Log P: 5.3806615
• 摩尔折射率: 113.1342 cm^3
• 极化性: 43.16364 Å^3
• 极化表面积: 46.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -6.31
• 极化表面积: 46.61 Å^2