ethyl 3-[(4-fluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate

• ChemBase编号: 454181
• 分子式: C20H26FNO5
• 平均质量: 379.4225432
• 单一同位素质量: 379.17950116
• SMILES: C1(CN(C(=O)CCC(=O)OC)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC(=O)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FNO5/c1-3-27-19(25)20(13-15-5-7-16(21)8-6-15)11-4-12-22(14-20)17(23)9-10-18(24)26-2/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: KVMYDTWLVIVKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-(4-methoxy-4-oxobutanoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3966296
• LogD (pH = 7.4): 2.3966296
• Log P: 2.3966296
• 摩尔折射率: 97.0807 cm^3
• 极化性: 37.861668 Å^3
• 极化表面积: 72.91 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: 3.56
• LOG S: -3.81
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6