ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 511129
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2cn(nc2)C)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-3-27-19(26)20(10-16-5-6-17(21)9-18(16)22)7-4-8-25(14-20)13-15-11-23-24(2)12-15/h5-6,9,11-12H,3-4,7-8,10,13-14H2,1-2H3
• InChIKey: WSBZGFSURPXWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1588938
• LogD (pH = 7.4): 2.9023314
• Log P: 3.4940135
• 摩尔折射率: 110.8795 cm^3
• 极化性: 37.83947 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5