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

• ChemBase编号: 481178
• 分子式: C18H20ClN3O3S
• 平均质量: 393.8877
• 单一同位素质量: 393.0913902
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3c(Cl)cccc3)CC2)nsnc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1nsnc1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O3S/c1-2-25-17(24)18(11-13-5-3-4-6-14(13)19)7-9-22(10-8-18)16(23)15-12-20-26-21-15/h3-6,12H,2,7-11H2,1H3
• InChIKey: NRXBIFHAQXBXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3537843
• LogD (pH = 7.4): 3.3537846
• Log P: 3.3537846
• 摩尔折射率: 101.2354 cm^3
• 极化性: 38.294693 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: 3.12
• LOG S: -3.46
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4