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

• ChemBase编号: 846497
• 分子式: C15H19F2NO2
• 平均质量: 283.3136664
• 单一同位素质量: 283.13838529
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CNCCC1
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C15H19F2NO2/c1-2-20-14(19)15(6-3-7-18-10-15)9-11-4-5-12(16)8-13(11)17/h4-5,8,18H,2-3,6-7,9-10H2,1H3
• InChIKey: VKZYVTMVVZVQAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.12410037
• LogD (pH = 7.4): 1.2669297
• Log P: 2.9586325
• 摩尔折射率: 72.0688 cm^3
• 极化性: 27.84442 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.06
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5