ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 448145
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nccn1CC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O2/c1-3-28-14-11-26-19(28)16-27-12-9-21(10-13-27,20(29)30-4-2)15-17-7-5-6-8-18(17)22(23,24)25/h5-8,11,14H,3-4,9-10,12-13,15-16H2,1-2H3
• InChIKey: SQHCZAFRBBPILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethylimidazol-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[2-(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): 2.856192
• LogD (pH = 7.4): 3.9491003
• Log P: 4.037871
• 摩尔折射率: 109.5981 cm^3
• 极化性: 41.335705 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5