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

• ChemBase编号: 385919
• 分子式: C21H22FNO5
• 平均质量: 387.4014832
• 单一同位素质量: 387.14820103
• SMILES: C1(CN(C(=O)C(=O)c2occc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(=O)c1ccco1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22FNO5/c1-2-27-20(26)21(13-15-6-8-16(22)9-7-15)10-4-11-23(14-21)19(25)18(24)17-5-3-12-28-17/h3,5-9,12H,2,4,10-11,13-14H2,1H3
• InChIKey: BAHPMDMKTATAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[2-furyl(oxo)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1999526
• LogD (pH = 7.4): 3.1999526
• Log P: 3.1999526
• 摩尔折射率: 99.4212 cm^3
• 极化性: 38.09451 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.91
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5