ethyl 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 851440
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCc2ccccc2)c(nns1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1snnc1C)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O3S/c1-3-26-19(25)20(10-9-16-7-5-4-6-8-16)11-13-23(14-12-20)18(24)17-15(2)21-22-27-17/h4-8H,3,9-14H2,1-2H3
• InChIKey: MCJZKHZXBPPPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2785535
• LogD (pH = 7.4): 3.2785537
• Log P: 3.2785537
• 摩尔折射率: 105.301 cm^3
• 极化性: 39.95135 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.39
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5