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

• ChemBase编号: 749814
• 分子式: C16H21N3O3S3
• 平均质量: 399.55124
• 单一同位素质量: 399.07450455
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)Cc1csc(n1)C
• InChI: InChI=1S/C16H21N3O3S3/c1-12-18-14(11-24-12)8-15(20)19-6-2-4-13(10-19)9-17-25(21,22)16-5-3-7-23-16/h3,5,7,11,13,17H,2,4,6,8-10H2,1H3
• InChIKey: DHJCTGXWJSGTCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.798525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5057454
• LogD (pH = 7.4): 1.4922421
• Log P: 1.5072962
• 摩尔折射率: 97.8188 cm^3
• 极化性: 38.748188 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.02
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5