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

• ChemBase编号: 313806
• 分子式: C25H28F3NO4
• 平均质量: 463.4893296
• 单一同位素质量: 463.19704304
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3ccc(C(=O)OC)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)C(=O)OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H28F3NO4/c1-3-33-23(31)24(16-19-5-4-6-21(15-19)25(26,27)28)11-13-29(14-12-24)17-18-7-9-20(10-8-18)22(30)32-2/h4-10,15H,3,11-14,16-17H2,1-2H3
• InChIKey: XSFCCXQDWPVTRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0750203
• LogD (pH = 7.4): 4.8346205
• Log P: 5.5061674
• 摩尔折射率: 119.6963 cm^3
• 极化性: 45.33167 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.5
• LOG S: -6.4
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6