N-[3-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}sulfonyl)phenyl]acetamide

• ChemBase编号: 779301
• 分子式: C21H24N2O4S2
• 平均质量: 432.55626
• 单一同位素质量: 432.11774926
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)S(=O)(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C21H24N2O4S2/c1-15(24)22-18-6-3-7-20(13-18)29(26,27)23-12-4-5-17(14-23)21(25)16-8-10-19(28-2)11-9-16/h3,6-11,13,17H,4-5,12,14H2,1-2H3,(H,22,24)
• InChIKey: XQTNTFPFEIQJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}sulfonyl)phenyl]acetamide
• IUPAC传统名: N-(3-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-ylsulfonyl}phenyl)acetamide
• 别名: N-[3-({3-[4-(methylthio)benzoyl]-1-piperidinyl}sulfonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.781186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8758135
• LogD (pH = 7.4): 2.8758132
• Log P: 2.8758135
• 摩尔折射率: 117.6762 cm^3
• 极化性: 45.344986 Å^3
• 极化表面积: 83.55 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: 3.66
• LOG S: -5.14
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4