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

• ChemBase编号: 457648
• 分子式: C14H23N3O3S2
• 平均质量: 345.48072
• 单一同位素质量: 345.11808361
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2nc(cs2)C(C)C)CCC1)C
• Canonical SMILES: O=C(c1scc(n1)C(C)C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O3S2/c1-10(2)12-9-21-14(16-12)13(18)15-7-11-5-4-6-17(8-11)22(3,19)20/h9-11H,4-8H2,1-3H3,(H,15,18)
• InChIKey: ZZHIVXKJEZPIFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.36086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70968854
• LogD (pH = 7.4): 0.70968467
• Log P: 0.7096889
• 摩尔折射率: 86.5541 cm^3
• 极化性: 33.979378 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: 1.86
• LOG S: -3.31
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4