ethyl 3-(2-phenylethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 742431
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C1(C(=O)OCC)(CN(Cc2nccs2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccs1)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-2-24-19(23)20(11-9-17-7-4-3-5-8-17)10-6-13-22(16-20)15-18-21-12-14-25-18/h3-5,7-8,12,14H,2,6,9-11,13,15-16H2,1H3
• InChIKey: VGNFHKQWWIZWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenylethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenylethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenylethyl)-1-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9525439
• LogD (pH = 7.4): 3.595414
• Log P: 3.9572775
• 摩尔折射率: 100.6797 cm^3
• 极化性: 39.514362 Å^3
• 极化表面积: 42.43 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: 4.16
• LOG S: -3.71
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6