N-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 581561
• 分子式: C15H19N3O3S3
• 平均质量: 385.52466
• 单一同位素质量: 385.05885448
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2nc(sc2)C)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H19N3O3S3/c1-11-17-13(10-23-11)15(19)18-6-2-4-12(9-18)8-16-24(20,21)14-5-3-7-22-14/h3,5,7,10,12,16H,2,4,6,8-9H2,1H3
• InChIKey: OERRFYAVFPQESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5269344
• LogD (pH = 7.4): 1.5120938
• Log P: 1.5271308
• 摩尔折射率: 93.7674 cm^3
• 极化性: 36.733803 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.66
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4