2-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 422281
• 分子式: C14H23N3O3S2
• 平均质量: 345.48072
• 单一同位素质量: 345.11808361
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCC1CCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C14H23N3O3S2/c1-4-12-16-10(2)13(21-12)14(18)15-8-11-6-5-7-17(9-11)22(3,19)20/h11H,4-9H2,1-3H3,(H,15,18)
• InChIKey: CMEBJBJOZGDDFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.908131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.044588003
• LogD (pH = 7.4): 0.044660825
• Log P: 0.044661876
• 摩尔折射率: 86.7272 cm^3
• 极化性: 33.89966 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.6
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4