ethyl 4-[(4-chlorophenyl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 615542
• 分子式: C19H21ClN2O3S
• 平均质量: 392.89964
• 单一同位素质量: 392.09614122
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)ncsc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ncsc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O3S/c1-2-25-18(24)19(11-14-3-5-15(20)6-4-14)7-9-22(10-8-19)17(23)16-12-26-13-21-16/h3-6,12-13H,2,7-11H2,1H3
• InChIKey: BTYUUQURBJYOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-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): 3.6301253
• LogD (pH = 7.4): 3.6301255
• Log P: 3.6301255
• 摩尔折射率: 101.6676 cm^3
• 极化性: 39.085854 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: 2.72
• LOG S: -3.94
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4