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

• ChemBase编号: 614161
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)c(nns1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C21H27N3O3S/c1-3-27-20(26)21(12-7-11-17-9-5-4-6-10-17)13-8-14-24(15-21)19(25)18-16(2)22-23-28-18/h4-6,9-10H,3,7-8,11-15H2,1-2H3
• InChIKey: AGIUWZAHVPOTKQ-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-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8790298
• LogD (pH = 7.4): 3.8790298
• Log P: 3.8790298
• 摩尔折射率: 109.748 cm^3
• 极化性: 41.712452 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.08
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6