ethyl 1-[3-(furan-2-yl)propanoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 576934
• 分子式: C23H26F3NO4
• 平均质量: 437.4520496
• 单一同位素质量: 437.18139298
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C(=O)CCc3occc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1ccco1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3NO4/c1-2-30-21(29)22(16-17-6-3-4-8-19(17)23(24,25)26)11-13-27(14-12-22)20(28)10-9-18-7-5-15-31-18/h3-8,15H,2,9-14,16H2,1H3
• InChIKey: OREWMRGPEYHAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(furan-2-yl)propanoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(furan-2-yl)propanoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[3-(2-furyl)propanoyl]-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): 4.1883593
• LogD (pH = 7.4): 4.1883597
• Log P: 4.1883597
• 摩尔折射率: 109.1974 cm^3
• 极化性: 41.23247 Å^3
• 极化表面积: 59.75 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: 3.61
• LOG S: -4.15
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6