ethyl 1-(but-2-ynoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 725244
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C1(CN(C(=O)C#CC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C#CC)Cc1ccccc1C
• InChI: InChI=1S/C20H25NO3/c1-4-9-18(22)21-13-8-12-20(15-21,19(23)24-5-2)14-17-11-7-6-10-16(17)3/h6-7,10-11H,5,8,12-15H2,1-3H3
• InChIKey: RAUJSPMENBQRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(but-2-ynoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(but-2-ynoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(2-butynoyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0383377
• LogD (pH = 7.4): 4.0383377
• Log P: 4.0383377
• 摩尔折射率: 94.8842 cm^3
• 极化性: 36.178246 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: 3.92
• LOG S: -3.91
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4