5-benzyl-5-{1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 624310
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(=O)c3c(oc2)cccc3)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C25H25N3O4/c29-22-18(16-32-21-9-5-4-8-20(21)22)15-28-12-10-19(11-13-28)25(23(30)26-24(31)27-25)14-17-6-2-1-3-7-17/h1-9,16,19H,10-15H2,(H2,26,27,30,31)
• InChIKey: POYVOUODSBJOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[(4-oxochromen-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[(4-oxo-4H-chromen-3-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.158354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91470003
• LogD (pH = 7.4): 2.417648
• Log P: 2.6410718
• 摩尔折射率: 119.5514 cm^3
• 极化性: 46.11009 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.71
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5