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

• ChemBase编号: 528872
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: n1c(c(sc1CC)CNC(=O)C1CN(C(=O)COC)CCC1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1sc(nc1C)CC
• InChI: InChI=1S/C16H25N3O3S/c1-4-14-18-11(2)13(23-14)8-17-16(21)12-6-5-7-19(9-12)15(20)10-22-3/h12H,4-10H2,1-3H3,(H,17,21)
• InChIKey: UWHDLAINQXDERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.241045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35811448
• LogD (pH = 7.4): 0.35935405
• Log P: 0.35936987
• 摩尔折射率: 88.9237 cm^3
• 极化性: 34.32906 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: 0.51
• LOG S: -2.11
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6