ethyl 3-[(4-fluorophenyl)methyl]-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate

• ChemBase编号: 695445
• 分子式: C20H26FNO3
• 平均质量: 347.4237432
• 单一同位素质量: 347.18967192
• SMILES: C1(CN(C(=O)C=C(C)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C=C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FNO3/c1-4-25-19(24)20(13-16-6-8-17(21)9-7-16)10-5-11-22(14-20)18(23)12-15(2)3/h6-9,12H,4-5,10-11,13-14H2,1-3H3
• InChIKey: MFRCHMWRBOAPBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8121607
• LogD (pH = 7.4): 3.8121622
• Log P: 3.8121622
• 摩尔折射率: 96.0215 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.49
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4