ethyl 1-(pyridine-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 455231
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C(=O)c3ncccc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccccn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O3/c1-2-30-20(29)21(15-16-7-3-4-8-17(16)22(23,24)25)10-13-27(14-11-21)19(28)18-9-5-6-12-26-18/h3-9,12H,2,10-11,13-15H2,1H3
• InChIKey: DPRGNUWRQWIIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridine-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(pyridine-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(2-pyridinylcarbonyl)-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): 4.0274487
• LogD (pH = 7.4): 4.027464
• Log P: 4.0274644
• 摩尔折射率: 105.4712 cm^3
• 极化性: 39.558044 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.29
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4