ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 784247
• 分子式: C21H27F2N3O2S
• 平均质量: 423.5197864
• 单一同位素质量: 423.17920456
• SMILES: c1(ncc(s1)CN1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)N(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H27F2N3O2S/c1-4-28-19(27)21(11-15-6-7-16(22)10-18(15)23)8-5-9-26(14-21)13-17-12-24-20(29-17)25(2)3/h6-7,10,12H,4-5,8-9,11,13-14H2,1-3H3
• InChIKey: HZYSJVHDQRMJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2101521
• LogD (pH = 7.4): 3.9708788
• Log P: 4.6496797
• 摩尔折射率: 110.8705 cm^3
• 极化性: 41.894356 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5