5-[(2-fluorophenyl)methyl]-5-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 379404
• 分子式: C25H24FN5O3
• 平均质量: 461.4881632
• 单一同位素质量: 461.18631787
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H24FN5O3/c26-21-8-2-1-5-18(21)16-25(23(33)28-24(34)29-25)19-9-13-30(14-10-19)22(32)17-6-3-7-20(15-17)31-12-4-11-27-31/h1-8,11-12,15,19H,9-10,13-14,16H2,(H2,28,29,33,34)
• InChIKey: LRWZWVWUVQGGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.96
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.91

JChem

• 摩尔折射率: 123.9126 cm^3
• 极化性: 47.058315 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.610609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6477337
• LogD (pH = 7.4): 2.645188
• Log P: 2.647824