ethyl 1-{spiro[2.3]hexane-1-carbonyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 376554
• 分子式: C23H28F3NO3
• 平均质量: 423.4685296
• 单一同位素质量: 423.20212842
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CC21CCC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H28F3NO3/c1-2-30-20(29)22(14-16-6-3-4-7-17(16)23(24,25)26)10-12-27(13-11-22)19(28)18-15-21(18)8-5-9-21/h3-4,6-7,18H,2,5,8-15H2,1H3
• InChIKey: OSKHWKUXMWZVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{spiro[2.3]hexane-1-carbonyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{spiro[2.3]hexane-1-carbonyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(spiro[2.3]hex-1-ylcarbonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3528156
• LogD (pH = 7.4): 4.352817
• Log P: 4.352817
• 摩尔折射率: 106.5513 cm^3
• 极化性: 40.643898 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.03
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4