1-(4-{[(benzylsulfamoyl)amino]methyl}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 316310
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(NCc1ccccc1)NCC1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)CNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C17H27N3O3S/c1-14(2)17(21)20-10-8-16(9-11-20)13-19-24(22,23)18-12-15-6-4-3-5-7-15/h3-7,14,16,18-19H,8-13H2,1-2H3
• InChIKey: DLRMSXWISJWQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(benzylsulfamoyl)amino]methyl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[(benzylsulfamoyl)amino]methyl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: N-benzyl-N'-[(1-isobutyrylpiperidin-4-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.769794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1383424
• LogD (pH = 7.4): 1.1381805
• Log P: 1.1383446
• 摩尔折射率: 94.9893 cm^3
• 极化性: 37.908657 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5