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

• ChemBase编号: 461062
• 分子式: C21H24FN5O3
• 平均质量: 413.4453632
• 单一同位素质量: 413.18631787
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2n[nH]c(c2)C)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H24FN5O3/c1-13-11-17(25-24-13)18(28)26-9-7-15(8-10-26)21(2)19(29)27(20(30)23-21)12-14-3-5-16(22)6-4-14/h3-6,11,15H,7-10,12H2,1-2H3,(H,23,30)(H,24,25)
• InChIKey: CREDYLOEAVQAIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.433714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7434138
• LogD (pH = 7.4): 1.7430286
• Log P: 1.7434242
• 摩尔折射率: 108.9063 cm^3
• 极化性: 40.479626 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -6.33
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4