ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidine-3-carboxylate

• ChemBase编号: 603236
• 分子式: C22H23F2N5O3
• 平均质量: 443.4465264
• 单一同位素质量: 443.17689606
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1cnc2n(c1)ncn2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N5O3/c1-2-32-20(31)22(10-16-4-5-17(23)9-18(16)24)6-3-7-28(13-22)19(30)8-15-11-25-21-26-14-27-29(21)12-15/h4-5,9,11-12,14H,2-3,6-8,10,13H2,1H3
• InChIKey: MFQRCHZVUNTYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6422203
• LogD (pH = 7.4): 2.6422212
• Log P: 2.6422212
• 摩尔折射率: 123.9035 cm^3
• 极化性: 42.096634 Å^3
• 极化表面积: 89.69 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: 7
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.66
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5