5-benzyl-3-(1-methylpiperidin-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 681541
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H30N4O2/c1-24-13-9-18(10-14-24)25-19(26)21(23-20(25)27,17-7-11-22-12-8-17)15-16-5-3-2-4-6-16/h2-6,17-18,22H,7-15H2,1H3,(H,23,27)
• InChIKey: CYDNOVVTZDKJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-(1-methylpiperidin-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-(1-methylpiperidin-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-3-(1-methylpiperidin-4-yl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.742036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.680434
• LogD (pH = 7.4): -2.2366495
• Log P: 1.0804017
• 摩尔折射率: 105.4459 cm^3
• 极化性: 41.234653 Å^3
• 极化表面积: 64.68 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: 2.15
• LOG S: -3.74
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4