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

• ChemBase编号: 582764
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(nc(cs1)CNC(=O)C1(CN(CCC1)CC)C)N1CCOCC1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C17H28N4O2S/c1-3-20-6-4-5-17(2,13-20)15(22)18-11-14-12-24-16(19-14)21-7-9-23-10-8-21/h12H,3-11,13H2,1-2H3,(H,18,22)
• InChIKey: QVUXZGDLPQRZNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.024102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6310736
• LogD (pH = 7.4): -0.46598688
• Log P: 1.7872745
• 摩尔折射率: 96.4597 cm^3
• 极化性: 37.01471 Å^3
• 极化表面积: 57.7 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: 0.0
• LOG S: -3.08
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5