3-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 536874
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: S(=O)(=O)(N1C(CO)CCCC1)c1cc(C(=O)N(CCSC)C)ccc1
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1CO)C
• InChI: InChI=1S/C17H26N2O4S2/c1-18(10-11-24-2)17(21)14-6-5-8-16(12-14)25(22,23)19-9-4-3-7-15(19)13-20/h5-6,8,12,15,20H,3-4,7,9-11,13H2,1-2H3
• InChIKey: UYKWKGXYDGHOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC传统名: 3-[2-(hydroxymethyl)piperidin-1-ylsulfonyl]-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• 别名: 3-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-methyl-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.063652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3370214
• LogD (pH = 7.4): 1.3370215
• Log P: 1.3370215
• 摩尔折射率: 102.1115 cm^3
• 极化性: 39.83997 Å^3
• 极化表面积: 77.92 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: 0.92
• LOG S: -2.8
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6