N-{2-[1-(2-ethoxy-5-methylbenzenesulfonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase编号: 770872
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OCC)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1CCCCC1CCNC(=O)C)C
• InChI: InChI=1S/C18H28N2O4S/c1-4-24-17-9-8-14(2)13-18(17)25(22,23)20-12-6-5-7-16(20)10-11-19-15(3)21/h8-9,13,16H,4-7,10-12H2,1-3H3,(H,19,21)
• InChIKey: JJAKTGHGLHYTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2-ethoxy-5-methylbenzenesulfonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(2-ethoxy-5-methylbenzenesulfonyl)piperidin-2-yl]ethyl}acetamide
• 别名: N-(2-{1-[(2-ethoxy-5-methylphenyl)sulfonyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.198963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7311425
• LogD (pH = 7.4): 1.7311425
• Log P: 1.7311425
• 摩尔折射率: 98.3335 cm^3
• 极化性: 38.804745 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.88
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6