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

• ChemBase编号: 333484
• 分子式: C24H29FN4O3S
• 平均质量: 472.5754632
• 单一同位素质量: 472.19444003
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2nc(sc2)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C24H29FN4O3S/c1-15(2)13-29-22(31)24(27-23(29)32,12-17-5-4-6-19(25)11-17)18-7-9-28(10-8-18)21(30)20-14-33-16(3)26-20/h4-6,11,14-15,18H,7-10,12-13H2,1-3H3,(H,27,32)
• InChIKey: DZEFLKMEKTVRCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.49131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1976855
• LogD (pH = 7.4): 3.197345
• Log P: 3.1976926
• 摩尔折射率: 123.4689 cm^3
• 极化性: 46.962635 Å^3
• 极化表面积: 82.61 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: 2.69
• LOG S: -5.75
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5