ethyl 3-[(4-fluorophenyl)methyl]-1-(pent-4-enoyl)piperidine-3-carboxylate

• ChemBase编号: 656212
• 分子式: C20H26FNO3
• 平均质量: 347.4237432
• 单一同位素质量: 347.18967192
• SMILES: C1(CN(C(=O)CCC=C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)(Cc1ccc(cc1)F)C(=O)OCC
• InChI: InChI=1S/C20H26FNO3/c1-3-5-7-18(23)22-13-6-12-20(15-22,19(24)25-4-2)14-16-8-10-17(21)11-9-16/h3,8-11H,1,4-7,12-15H2,2H3
• InChIKey: SWRXPXQVMURBOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7115576
• LogD (pH = 7.4): 3.7115579
• Log P: 3.711558
• 摩尔折射率: 95.2913 cm^3
• 极化性: 36.77853 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.19
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6