1-(benzylsulfamoyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 641027
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1CCC(N2CCCCC2)(C(=O)N)CC1)NCc1ccccc1
• Canonical SMILES: NC(=O)C1(CCN(CC1)S(=O)(=O)NCc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H28N4O3S/c19-17(23)18(21-11-5-2-6-12-21)9-13-22(14-10-18)26(24,25)20-15-16-7-3-1-4-8-16/h1,3-4,7-8,20H,2,5-6,9-15H2,(H2,19,23)
• InChIKey: GEVCKMKDVFBNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzylsulfamoyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(benzylsulfamoyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(benzylamino)sulfonyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 10.998253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5616
• LogD (pH = 7.4): -0.04855472
• Log P: 0.1805575
• 摩尔折射率: 101.684 cm^3
• 极化性: 40.552464 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.6
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4