1-[3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]benzoyl]piperidine-3-carboxamide

• ChemBase编号: 373270
• 分子式: C20H26N4O5S
• 平均质量: 434.50924
• 单一同位素质量: 434.16239095
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1cocc1)N(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cc(NCc2cocc2)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H26N4O5S/c1-23(2)30(27,28)18-9-16(8-17(10-18)22-11-14-5-7-29-13-14)20(26)24-6-3-4-15(12-24)19(21)25/h5,7-10,13,15,22H,3-4,6,11-12H2,1-2H3,(H2,21,25)
• InChIKey: BGMXVUHSPIYSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]benzoyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]benzoyl]piperidine-3-carboxamide
• 别名: 1-{3-[(dimethylamino)sulfonyl]-5-[(3-furylmethyl)amino]benzoyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.187942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08411891
• LogD (pH = 7.4): 0.08419247
• Log P: 0.0841934
• 摩尔折射率: 114.251 cm^3
• 极化性: 43.181427 Å^3
• 极化表面积: 125.95 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: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.92
• 极化表面积: 125.95 Å^2
• 可自由旋转的化学键: 6