ethyl 1-[(2E)-2-methylbut-2-en-1-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 631396
• 分子式: C21H28F3NO2
• 平均质量: 383.4477296
• 单一同位素质量: 383.2072138
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(C/C(=C/C)/C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C/C(=C/C)/C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3NO2/c1-4-16(3)15-25-11-9-20(10-12-25,19(26)27-5-2)14-17-7-6-8-18(13-17)21(22,23)24/h4,6-8,13H,5,9-12,14-15H2,1-3H3/b16-4+
• InChIKey: VFQKRHIDPYVSLW-AYSLTRBKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2E)-2-methylbut-2-en-1-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2E)-2-methylbut-2-en-1-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(2E)-2-methyl-2-buten-1-yl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.316447
• LogD (pH = 7.4): 4.077117
• Log P: 5.1394634
• 摩尔折射率: 102.1766 cm^3
• 极化性: 38.39867 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.27
• LOG S: -5.2
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5