ethyl 4-(2-phenoxyethyl)-1-(1,3-thiazole-5-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 791777
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)scnc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1cncs1
• InChI: InChI=1S/C20H24N2O4S/c1-2-25-19(24)20(10-13-26-16-6-4-3-5-7-16)8-11-22(12-9-20)18(23)17-14-21-15-27-17/h3-7,14-15H,2,8-13H2,1H3
• InChIKey: JHQZFCRHIYACDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-(1,3-thiazole-5-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-(1,3-thiazole-5-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5363345
• LogD (pH = 7.4): 2.536339
• Log P: 2.536339
• 摩尔折射率: 103.1125 cm^3
• 极化性: 39.724934 Å^3
• 极化表面积: 68.73 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: 2.21
• LOG S: -3.62
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6