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

• ChemBase编号: 554848
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCNCC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCNCC1)c1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-15-5-7-16(8-6-15)14-25-19(26)21(24-20(25)27,17-9-12-22-13-10-17)18-4-2-3-11-23-18/h2-8,11,17,22H,9-10,12-14H2,1H3,(H,24,27)
• InChIKey: YRVXCUYGPUFHHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.905558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9310847
• LogD (pH = 7.4): -0.25364888
• Log P: 1.8874991
• 摩尔折射率: 102.3647 cm^3
• 极化性: 39.840874 Å^3
• 极化表面积: 74.33 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: 2.71
• LOG S: -4.17
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4