ethyl 3-[(2-fluorophenyl)methyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 600051
• 分子式: C19H22FN3O3S
• 平均质量: 391.4596832
• 单一同位素质量: 391.1365908
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(F)cccc3)CCC2)c(nns1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1snnc1C)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN3O3S/c1-3-26-18(25)19(11-14-7-4-5-8-15(14)20)9-6-10-23(12-19)17(24)16-13(2)21-22-27-16/h4-5,7-8H,3,6,9-12H2,1-2H3
• InChIKey: AKGDHORIGRLFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[(4-methyl-1,2,3-thiadiazol-5-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): 3.1325943
• LogD (pH = 7.4): 3.1325943
• Log P: 3.1325943
• 摩尔折射率: 100.7624 cm^3
• 极化性: 37.855255 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.11
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4