ethyl 4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 602750
• 分子式: C21H27F3N2O3
• 平均质量: 412.4458896
• 单一同位素质量: 412.19737739
• SMILES: N1(C(=O)OCC)CCC(N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O3/c1-2-29-20(28)25-12-9-18(10-13-25)26-11-3-4-16(14-26)19(27)15-5-7-17(8-6-15)21(22,23)24/h5-8,16,18H,2-4,9-14H2,1H3
• InChIKey: SZUPKKUWHQETQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 3-[4-(trifluoromethyl)benzoyl]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 16.455738
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48059335
• LogD (pH = 7.4): 2.2444727
• Log P: 3.2810748
• 摩尔折射率: 104.1013 cm^3
• 极化性: 39.2149 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -6.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3