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

• ChemBase编号: 472959
• 分子式: C13H21N3O3S2
• 平均质量: 331.45414
• 单一同位素质量: 331.10243355
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2nc(sc2)C)CCCC1)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C13H21N3O3S2/c1-10-15-12(9-20-10)13(17)14-7-6-11-5-3-4-8-16(11)21(2,18)19/h9,11H,3-8H2,1-2H3,(H,14,17)
• InChIKey: GFGXMYPHSDEXOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07406241
• LogD (pH = 7.4): -0.074059434
• Log P: -0.074059375
• 摩尔折射率: 81.8791 cm^3
• 极化性: 32.1491 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
• Acid pKa: 14.647732

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.14
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4