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

• ChemBase编号: 365574
• 分子式: C26H32F3NO5
• 平均质量: 495.5311896
• 单一同位素质量: 495.22325779
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3c(c(c(cc3)OC)OC)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1OC)OC)OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H32F3NO5/c1-5-35-24(31)25(16-18-7-6-8-20(15-18)26(27,28)29)11-13-30(14-12-25)17-19-9-10-21(32-2)23(34-4)22(19)33-3/h6-10,15H,5,11-14,16-17H2,1-4H3
• InChIKey: VPDMYLNJMHTRDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1243773
• LogD (pH = 7.4): 4.723245
• Log P: 5.029677
• 摩尔折射率: 127.0606 cm^3
• 极化性: 48.489796 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.28
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5