4-{4-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 336193
• 分子式: C17H23FN4O4S
• 平均质量: 398.4523232
• 单一同位素质量: 398.14240446
• SMILES: S(=O)(=O)(N1CCC(C2(C(=O)NC(=O)N2)Cc2ccc(F)cc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN4O4S/c1-21(2)27(25,26)22-9-7-13(8-10-22)17(15(23)19-16(24)20-17)11-12-3-5-14(18)6-4-12/h3-6,13H,7-11H2,1-2H3,(H2,19,20,23,24)
• InChIKey: XDYAXEZRJNJIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-[4-(4-fluorobenzyl)-2,5-dioxoimidazolidin-4-yl]-N,N-dimethylpiperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.868055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19414802
• LogD (pH = 7.4): 0.19270892
• Log P: 0.19416776
• 摩尔折射率: 97.0495 cm^3
• 极化性: 38.19434 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.42
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3