5-[(2-methylphenyl)methyl]-5-(piperidin-4-yl)-3-[2-(pyridin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 575877
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCNCC1)CCc1ccncc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1ccncc1)(Cc1ccccc1C)C1CCNCC1
• InChI: InChI=1S/C23H28N4O2/c1-17-4-2-3-5-19(17)16-23(20-8-13-25-14-9-20)21(28)27(22(29)26-23)15-10-18-6-11-24-12-7-18/h2-7,11-12,20,25H,8-10,13-16H2,1H3,(H,26,29)
• InChIKey: CRAYHEONKIFUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methylphenyl)methyl]-5-(piperidin-4-yl)-3-[2-(pyridin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-methylphenyl)methyl]-5-(piperidin-4-yl)-3-[2-(pyridin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(2-methylbenzyl)-5-piperidin-4-yl-3-(2-pyridin-4-ylethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.510372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8496587
• LogD (pH = 7.4): -0.06512826
• Log P: 2.314001
• 摩尔折射率: 112.2467 cm^3
• 极化性: 43.528763 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.71
• LOG S: -3.08
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6