ethyl 4-(3-phenylpropyl)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 630713
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)ncsc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cscn1
• InChI: InChI=1S/C21H26N2O3S/c1-2-26-20(25)21(10-6-9-17-7-4-3-5-8-17)11-13-23(14-12-21)19(24)18-15-27-16-22-18/h3-5,7-8,15-16H,2,6,9-14H2,1H3
• InChIKey: SDMSKOZEWPAOHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9152179
• LogD (pH = 7.4): 3.9152184
• Log P: 3.9152184
• 摩尔折射率: 106.0648 cm^3
• 极化性: 40.778053 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -5.21
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6