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

• ChemBase编号: 756709
• 分子式: C19H24ClNO3
• 平均质量: 349.85176
• 单一同位素质量: 349.14447131
• SMILES: C1(CN(C(=O)CC=C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C19H24ClNO3/c1-3-7-17(22)21-11-6-10-19(14-21,18(23)24-4-2)13-15-8-5-9-16(20)12-15/h3,5,8-9,12H,1,4,6-7,10-11,13-14H2,2H3
• InChIKey: BZALPFZAEORDIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7283318
• LogD (pH = 7.4): 3.728332
• Log P: 3.728332
• 摩尔折射率: 95.2787 cm^3
• 极化性: 37.14151 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: 4.1
• LOG S: -3.98
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5