1-(2-methoxyethyl)-6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 440826
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: n1c(csc1CCNC(=O)C1CN(C(=O)CC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3S/c1-26-12-11-23-13-16(7-8-19(23)24)20(25)21-10-9-18-22-17(14-27-18)15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3,(H,21,25)
• InChIKey: BMBFGHNIJSZFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.505723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5635298
• LogD (pH = 7.4): 1.5635656
• Log P: 1.5635661
• 摩尔折射率: 104.2155 cm^3
• 极化性: 41.68924 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.77
• LOG S: -3.7
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7