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

• ChemBase编号: 381097
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(nc(cs1)CNC(=O)C1CN(C(=O)CC)CCC1)N1CCOCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3S/c1-2-15(22)21-5-3-4-13(11-21)16(23)18-10-14-12-25-17(19-14)20-6-8-24-9-7-20/h12-13H,2-11H2,1H3,(H,18,23)
• InChIKey: NAOGJXNSEJWSQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.998029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.801525
• LogD (pH = 7.4): 0.8018778
• Log P: 0.8018824
• 摩尔折射率: 96.1082 cm^3
• 极化性: 36.754566 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: -1.14
• LOG S: -2.21
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5