5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 350738
• 分子式: C22H26FN5O3S
• 平均质量: 459.5369432
• 单一同位素质量: 459.17403894
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2nsnc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1nsnc1)C
• InChI: InChI=1S/C22H26FN5O3S/c1-14(2)13-28-20(30)22(25-21(28)31,11-15-4-3-5-17(23)10-15)16-6-8-27(9-7-16)19(29)18-12-24-32-26-18/h3-5,10,12,14,16H,6-9,11,13H2,1-2H3,(H,25,31)
• InChIKey: JUPBTOVDNSMPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-3-isobutyl-5-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.203709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7982783
• LogD (pH = 7.4): 2.7976127
• Log P: 2.798287
• 摩尔折射率: 118.596 cm^3
• 极化性: 44.4233 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.92
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5