ethyl 1-(but-3-enoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 340332
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: C1(CN(C(=O)CC=C)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C21H29NO3/c1-3-10-19(23)22-16-9-15-21(17-22,20(24)25-4-2)14-8-13-18-11-6-5-7-12-18/h3,5-7,11-12H,1,4,8-10,13-17H2,2H3
• InChIKey: MSXXZGMNSZBFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(but-3-enoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(but-3-enoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-(3-butenoyl)-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0134244
• LogD (pH = 7.4): 4.013425
• Log P: 4.013425
• 摩尔折射率: 99.6759 cm^3
• 极化性: 38.87856 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.16
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7