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

• ChemBase编号: 642754
• 分子式: C20H26ClNO3
• 平均质量: 363.87834
• 单一同位素质量: 363.16012138
• SMILES: C1(CN(C(=O)CCC=C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C20H26ClNO3/c1-3-5-10-18(23)22-12-7-11-20(15-22,19(24)25-4-2)14-16-8-6-9-17(21)13-16/h3,6,8-9,13H,1,4-5,7,10-12,14-15H2,2H3
• InChIKey: MCUSBROGMVMAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(pent-4-enoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(pent-4-enoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-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): 4.1729
• LogD (pH = 7.4): 4.1729007
• Log P: 4.1729007
• 摩尔折射率: 99.8797 cm^3
• 极化性: 38.979874 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: 4.43
• LOG S: -4.49
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6