1-ethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 826478
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(nc(cs1)CNC(=O)C1CN(C(=O)CC1)CC)N1CCOCC1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C16H24N4O3S/c1-2-19-10-12(3-4-14(19)21)15(22)17-9-13-11-24-16(18-13)20-5-7-23-8-6-20/h11-12H,2-10H2,1H3,(H,17,22)
• InChIKey: UAVPFBMESUWXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.941024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27900267
• LogD (pH = 7.4): 0.2793554
• Log P: 0.27936003
• 摩尔折射率: 91.5842 cm^3
• 极化性: 34.92631 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.74
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5