N-(2-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 373358
• 分子式: C15H24N2O3S2
• 平均质量: 344.49266
• 单一同位素质量: 344.12283464
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C15H24N2O3S2/c1-11-10-15(12(2)21-11)22(19,20)17-9-5-4-6-14(17)7-8-16-13(3)18/h10,14H,4-9H2,1-3H3,(H,16,18)
• InChIKey: FQKBXKHBTCMAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-{2-[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-2-yl]ethyl}acetamide
• 别名: N-(2-{1-[(2,5-dimethyl-3-thienyl)sulfonyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.268097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.090748
• LogD (pH = 7.4): 2.090748
• Log P: 2.090748
• 摩尔折射率: 89.2989 cm^3
• 极化性: 34.91342 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4