ethyl 3-[(3-chlorophenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 779431
• 分子式: C19H21ClN2O3S
• 平均质量: 392.89964
• 单一同位素质量: 392.09614122
• SMILES: C1(CN(C(=O)c2scnc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cncs1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O3S/c1-2-25-18(24)19(10-14-5-3-6-15(20)9-14)7-4-8-22(12-19)17(23)16-11-21-13-26-16/h3,5-6,9,11,13H,2,4,7-8,10,12H2,1H3
• InChIKey: OWTOCYOFDIAOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5326176
• LogD (pH = 7.4): 3.532622
• Log P: 3.532622
• 摩尔折射率: 101.6697 cm^3
• 极化性: 39.09095 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -2.95
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4