ethyl 3-[(2-fluorophenyl)methyl]-1-(furan-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 439447
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: C1(CN(C(=O)c2cocc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccoc1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FNO4/c1-2-26-19(24)20(12-15-6-3-4-7-17(15)21)9-5-10-22(14-20)18(23)16-8-11-25-13-16/h3-4,6-8,11,13H,2,5,9-10,12,14H2,1H3
• InChIKey: MATQSBRZCJWKDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(furan-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(furan-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(3-furoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4202926
• LogD (pH = 7.4): 3.4202929
• Log P: 3.4202929
• 摩尔折射率: 94.6022 cm^3
• 极化性: 35.9527 Å^3
• 极化表面积: 59.75 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: 3.58
• LOG S: -3.28
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4