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

• ChemBase编号: 572109
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2nc(sc2)CSC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1csc(n1)CSC
• InChI: InChI=1S/C15H23N3O3S2/c1-21-8-14(19)18-5-3-4-11(7-18)15(20)16-6-12-9-23-13(17-12)10-22-2/h9,11H,3-8,10H2,1-2H3,(H,16,20)
• InChIKey: PAAPRJDIQBBYNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09002105
• LogD (pH = 7.4): 0.09007019
• Log P: 0.09007097
• 摩尔折射率: 91.8792 cm^3
• 极化性: 35.723446 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.25
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7