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

• ChemBase编号: 475236
• 分子式: C19H24FNO3
• 平均质量: 333.3971632
• 单一同位素质量: 333.17402185
• SMILES: C1(CN(C(=O)CC=C)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)(Cc1ccccc1F)C(=O)OCC
• InChI: InChI=1S/C19H24FNO3/c1-3-8-17(22)21-12-7-11-19(14-21,18(23)24-4-2)13-15-9-5-6-10-16(15)20/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3
• InChIKey: AYFXEMZABWYIKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2669892
• LogD (pH = 7.4): 3.2669892
• Log P: 3.2669892
• 摩尔折射率: 90.6903 cm^3
• 极化性: 34.94212 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.16
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5