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

• ChemBase编号: 670868
• 分子式: C18H20ClN3O3S
• 平均质量: 393.8877
• 单一同位素质量: 393.0913902
• SMILES: C1(CN(C(=O)c2nsnc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nsnc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN3O3S/c1-2-25-17(24)18(10-13-5-3-6-14(19)9-13)7-4-8-22(12-18)16(23)15-11-20-26-21-15/h3,5-6,9,11H,2,4,7-8,10,12H2,1H3
• InChIKey: BVPVARNPYAZOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-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): 3.509692
• LogD (pH = 7.4): 3.509692
• Log P: 3.509692
• 摩尔折射率: 101.0814 cm^3
• 极化性: 38.29235 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: 4.1
• LOG S: -2.75
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4