ethyl 1-(but-2-ynoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 579854
• 分子式: C19H21F2NO3
• 平均质量: 349.3717464
• 单一同位素质量: 349.14894998
• SMILES: C1(CN(C(=O)C#CC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C#CC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2NO3/c1-3-6-17(23)22-10-5-9-19(13-22,18(24)25-4-2)12-14-7-8-15(20)11-16(14)21/h7-8,11H,4-5,9-10,12-13H2,1-2H3
• InChIKey: FGHGMVRVCAIUKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(but-2-ynoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(but-2-ynoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(2-butynoyl)-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8103201
• LogD (pH = 7.4): 3.8103204
• Log P: 3.8103204
• 摩尔折射率: 90.2758 cm^3
• 极化性: 33.83361 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: 3.75
• LOG S: -4.63
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4