1-ethyl-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 367576
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C1(CN(CCC1)CC)C)N
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H27N3O3S/c1-3-20-12-4-10-17(2,13-20)16(21)19-11-9-14-5-7-15(8-6-14)24(18,22)23/h5-8H,3-4,9-13H2,1-2H3,(H,19,21)(H2,18,22,23)
• InChIKey: SKHDXYFQFFSUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-1-ethyl-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.350324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0616736
• LogD (pH = 7.4): -0.9515916
• Log P: 1.0045428
• 摩尔折射率: 95.71 cm^3
• 极化性: 37.87119 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: 0.94
• LOG S: -2.58
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6