5-benzyl-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 490398
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c3nccnc3ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C24H25N5O2/c30-22-24(28-23(31)27-22,15-17-5-2-1-3-6-17)19-9-13-29(14-10-19)16-18-7-4-8-20-21(18)26-12-11-25-20/h1-8,11-12,19H,9-10,13-16H2,(H2,27,28,30,31)
• InChIKey: FLZPWPMBODNBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(5-quinoxalinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.20069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64831996
• LogD (pH = 7.4): 1.0506697
• Log P: 2.1687062
• 摩尔折射率: 116.3978 cm^3
• 极化性: 46.552635 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.6
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5