1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 600645
• 分子式: C18H26FN3O4S
• 平均质量: 399.4801432
• 单一同位素质量: 399.16280555
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCC(=O)c2ccc(cc2)F)CCC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H26FN3O4S/c1-21(2)27(25,26)20-12-14-4-3-11-22(13-14)18(24)10-9-17(23)15-5-7-16(19)8-6-15/h5-8,14,20H,3-4,9-13H2,1-2H3
• InChIKey: ZDUCBEUETOQYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
• 别名: N'-({1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-3-yl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.463813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15738389
• LogD (pH = 7.4): 0.15735272
• Log P: 0.15738595
• 摩尔折射率: 100.9 cm^3
• 极化性: 39.551277 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 0.8
• LOG S: -2.79
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6