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

• ChemBase编号: 461213
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: C1(CN(C(=O)c2nsnc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nsnc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H23N3O4S/c1-3-26-18(24)19(11-14-6-4-7-15(10-14)25-2)8-5-9-22(13-19)17(23)16-12-20-27-21-16/h4,6-7,10,12H,3,5,8-9,11,13H2,1-2H3
• InChIKey: DFKPUFGCGAPRTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.747976
• LogD (pH = 7.4): 2.747976
• Log P: 2.747976
• 摩尔折射率: 102.7398 cm^3
• 极化性: 38.917255 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.3
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 4