5-benzyl-5-(piperidin-4-yl)-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 550648
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)Cc1ccncc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccncc1)(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H24N4O2/c26-19-21(18-8-12-23-13-9-18,14-16-4-2-1-3-5-16)24-20(27)25(19)15-17-6-10-22-11-7-17/h1-7,10-11,18,23H,8-9,12-15H2,(H,24,27)
• InChIKey: DLLSBOPFDTXBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(piperidin-4-yl)-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(piperidin-4-yl)-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-benzyl-5-piperidin-4-yl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.379572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6448864
• LogD (pH = 7.4): -0.8670443
• Log P: 1.4710138
• 摩尔折射率: 102.4505 cm^3
• 极化性: 39.920662 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.17
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5