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

• ChemBase编号: 775127
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C1(CN(C(=O)c2nsnc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nsnc1)Cc1ccccc1C
• InChI: InChI=1S/C19H23N3O3S/c1-3-25-18(24)19(11-15-8-5-4-7-14(15)2)9-6-10-22(13-19)17(23)16-12-20-26-21-16/h4-5,7-8,12H,3,6,9-11,13H2,1-2H3
• InChIKey: STMSRLWZLVLAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4190686
• LogD (pH = 7.4): 3.4190686
• Log P: 3.4190686
• 摩尔折射率: 101.3178 cm^3
• 极化性: 38.131695 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: 3.84
• LOG S: -2.53
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4