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

• ChemBase编号: 728625
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(C)cccc3)CCC2)c(nns1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1snnc1C)Cc1ccccc1C
• InChI: InChI=1S/C20H25N3O3S/c1-4-26-19(25)20(12-16-9-6-5-8-14(16)2)10-7-11-23(13-20)18(24)17-15(3)21-22-27-17/h5-6,8-9H,4,7,10-13H2,1-3H3
• InChIKey: LRLKMKUJWZYULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-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): 3.5033138
• LogD (pH = 7.4): 3.5033138
• Log P: 3.5033138
• 摩尔折射率: 105.5872 cm^3
• 极化性: 39.87638 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: 3.16
• LOG S: -2.75
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4