ethyl 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 332615
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN4O3/c1-2-26-18(25)14-7-5-9-22(10-14)17(24)16-12-23(21-20-16)11-13-6-3-4-8-15(13)19/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3
• InChIKey: MVNVXAVLZCUEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3029678
• LogD (pH = 7.4): 2.302968
• Log P: 2.302968
• 摩尔折射率: 104.3928 cm^3
• 极化性: 34.99716 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.87
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4