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

• ChemBase编号: 845233
• 分子式: C25H28F3NO3
• 平均质量: 447.4899296
• 单一同位素质量: 447.20212842
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(Cc3cc(C(=O)C)ccc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1)C(=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H28F3NO3/c1-3-32-23(31)24(16-21-8-4-5-10-22(21)25(26,27)28)11-13-29(14-12-24)17-19-7-6-9-20(15-19)18(2)30/h4-10,15H,3,11-14,16-17H2,1-2H3
• InChIKey: ZDSQHBUITIQGRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.334462
• LogD (pH = 7.4): 4.838153
• Log P: 5.060338
• 摩尔折射率: 118.0738 cm^3
• 极化性: 44.60483 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: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.12
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6