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

• ChemBase编号: 680544
• 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)Cc1ncccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccccn1)(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H24N4O2/c26-19-21(17-9-12-22-13-10-17,14-16-6-2-1-3-7-16)24-20(27)25(19)15-18-8-4-5-11-23-18/h1-8,11,17,22H,9-10,12-15H2,(H,24,27)
• InChIKey: VPJHUSAVNRVZMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4710621
• LogD (pH = 7.4): -0.7841751
• Log P: 1.5524956
• 摩尔折射率: 101.9283 cm^3
• 极化性: 39.921787 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