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

• ChemBase编号: 522478
• 分子式: C19H26F3NO3
• 平均质量: 373.4098496
• 单一同位素质量: 373.18647836
• SMILES: C1(C(=O)OCC)(CN(Cc2c(C(F)(F)F)cccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccccc1C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C19H26F3NO3/c1-3-26-17(24)18(10-12-25-2)9-6-11-23(14-18)13-15-7-4-5-8-16(15)19(20,21)22/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: QCCPCTJLCIJKEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1396048
• LogD (pH = 7.4): 2.912986
• Log P: 3.731242
• 摩尔折射率: 94.1019 cm^3
• 极化性: 35.73475 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.89
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5