2-(1-methylpiperidin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase编号: 344424
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CC1N(C)CCCC1)N
• Canonical SMILES: O=C(CC1CCCCN1C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H25N3O3S/c1-19-11-3-2-4-14(19)12-16(20)18-10-9-13-5-7-15(8-6-13)23(17,21)22/h5-8,14H,2-4,9-12H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: TVVWLALYPFSFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC传统名: 2-(1-methylpiperidin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.29376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5213428
• LogD (pH = 7.4): -1.2004048
• Log P: 0.5682061
• 摩尔折射率: 90.8287 cm^3
• 极化性: 36.03383 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 0.23
• LOG S: -3.18
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6