1-(2-methoxyacetyl)-N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 497223
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: n1c(sc(c1C)CNC(=O)C1CN(C(=O)COC)CCC1)C(C)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-11(2)17-19-12(3)14(24-17)8-18-16(22)13-6-5-7-20(9-13)15(21)10-23-4/h11,13H,5-10H2,1-4H3,(H,18,22)
• InChIKey: FEZBCBLHGHNRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.284853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90137833
• LogD (pH = 7.4): 0.9023438
• Log P: 0.90235615
• 摩尔折射率: 93.4982 cm^3
• 极化性: 36.15987 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.85
• LOG S: -2.5
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6