5-[(2-fluorophenyl)methyl]-5-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 383140
• 分子式: C25H26FN5O2
• 平均质量: 447.5046432
• 单一同位素质量: 447.20705332
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2n(c3ncccc3)ccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H26FN5O2/c26-21-8-2-1-6-18(21)16-25(23(32)28-24(33)29-25)19-10-14-30(15-11-19)17-20-7-5-13-31(20)22-9-3-4-12-27-22/h1-9,12-13,19H,10-11,14-17H2,(H2,28,29,32,33)
• InChIKey: HYAYKRIOSZILNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.660086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75889987
• LogD (pH = 7.4): 2.52981
• Log P: 3.284349
• 摩尔折射率: 133.0083 cm^3
• 极化性: 46.89915 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.49
• LOG S: -4.62
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6