ethyl 3-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 367882
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: C1(CN(C(=O)c2occc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccco1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO4/c1-2-25-19(24)20(13-15-6-8-16(21)9-7-15)10-4-11-22(14-20)18(23)17-5-3-12-26-17/h3,5-9,12H,2,4,10-11,13-14H2,1H3
• InChIKey: NNDWSEHWFYCXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-(2-furoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.340294
• LogD (pH = 7.4): 3.340294
• Log P: 3.340294
• 摩尔折射率: 94.4797 cm^3
• 极化性: 35.95612 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: -3.73
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4